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Jervine

AlkaPlorer ID: AK016398

Synonym: None

IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

Structure

SMILES: CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C

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InChI: InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

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InChIKey: CLEXYFLHGFJONT-DNMILWOZSA-N

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Reference

Alkaloids of Veratrum lobelianum

PubChem CID: 10098

CAS: 469-59-0

LOTUS: LTS0023073

SuperNatural Ⅲ: SN0048749-04

NPASS: NPC96010

Properties Information

Molecule Weight: 425.6130000000002

TPSA？: 58.56

MolLogP？: 4.180900000000003

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlamydia pneumoniae Chlamydia pneumoniae IC50 25600.0 nM 10.1021/acs.jnatprod.6b01052
Chlamydia pneumoniae Chlamydia pneumoniae Inhibition 74.8 % 10.1021/acs.jnatprod.6b01052
Electrophorus electricus Acetylcholinesterase Inhibition -9.1 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 5.64 % 10.1016/j.bmc.2012.09.040
Homo sapiens 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Ki 100000.0 nM 10.1021/jm049073+
Homo sapiens 786-0 GI50 41879.36 nM None
Homo sapiens A498 GI50 41209.75 nM None
Homo sapiens A549 GI50 42953.64 nM None
Homo sapiens ACHN GI50 41304.75 nM None
Homo sapiens BT-549 GI50 100000.0 nM None
Homo sapiens CAKI-1 GI50 40831.94 nM None
Homo sapiens CCRF-CEM GI50 63386.97 nM None
Homo sapiens COLO 205 GI50 75509.22 nM None
Homo sapiens DLD-1 GI50 29922.65 nM None
Homo sapiens DMS-114 GI50 18923.44 nM None
Homo sapiens DMS-273 GI50 22029.26 nM None
Homo sapiens DU-145 GI50 100000.0 nM None
Homo sapiens EKVX GI50 45919.8 nM None
Homo sapiens HCC 2998 GI50 53951.06 nM None
Homo sapiens HCT-116 GI50 46025.66 nM None
Homo sapiens HCT-15 GI50 50815.94 nM None
Homo sapiens HL Activity 89.3 % 10.1021/acs.jnatprod.6b01052
Homo sapiens HL-60 GI50 44157.04 nM None
Homo sapiens HOP-18 GI50 17100.15 nM None
Homo sapiens HOP-62 GI50 39536.66 nM None
Homo sapiens HOP-92 GI50 11912.42 nM None
Homo sapiens Hs-578T GI50 100000.0 nM None
Homo sapiens HT-29 GI50 55207.74 nM None
Homo sapiens IGROV-1 GI50 54701.6 nM None
Homo sapiens K562 GI50 61944.11 nM None
Homo sapiens KM12 GI50 50350.06 nM None
Homo sapiens KM-20L2 GI50 28906.8 nM None
Homo sapiens LOX IMVI GI50 41114.97 nM None
Homo sapiens LXFL 529 GI50 18407.72 nM None
Homo sapiens M14 GI50 41686.94 nM None
Homo sapiens M19-MEL GI50 29444.22 nM None
Homo sapiens Malme-3M GI50 50350.06 nM None
Homo sapiens MCF7 GI50 100000.0 nM None
Homo sapiens MDA-MB-231 GI50 100000.0 nM None
Homo sapiens MDA-MB-435 GI50 100000.0 nM None
Homo sapiens MDA-N GI50 100000.0 nM None
Homo sapiens MOLT-4 GI50 82413.81 nM None
Homo sapiens NCI/ADR-RES GI50 100000.0 nM None
Homo sapiens NCI-H226 GI50 43752.21 nM None
Homo sapiens NCI-H23 GI50 42266.86 nM None
Homo sapiens NCI-H322M GI50 43351.09 nM None
Homo sapiens NCI-H460 GI50 44771.33 nM None
Homo sapiens NCI-H522 GI50 42169.65 nM None
Homo sapiens OVCAR-3 GI50 40644.33 nM None
Homo sapiens OVCAR-4 GI50 44463.13 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 47097.73 nM None
Homo sapiens PC-3 Activity nan None 10.1007/s00044-013-0495-6
Homo sapiens PC-3 GI50 100000.0 nM None
Homo sapiens RPMI-8226 GI50 100000.0 nM None
Homo sapiens RXF 393 GI50 38547.84 nM None
Homo sapiens RXF 631 GI50 23173.95 nM None
Homo sapiens SF-268 GI50 46558.61 nM None
Homo sapiens SF-295 GI50 44055.49 nM None
Homo sapiens SF-539 GI50 47863.01 nM None
Homo sapiens Sigma opioid receptor Ki 100000.0 nM 10.1021/jm049073+
Homo sapiens SK-MEL-2 GI50 50699.07 nM None
Homo sapiens SK-MEL-28 GI50 49317.38 nM None
Homo sapiens SK-MEL-5 GI50 39810.72 nM None
Homo sapiens SK-OV-3 GI50 40644.33 nM None
Homo sapiens SN12C GI50 43351.09 nM None
Homo sapiens SNB-19 GI50 41686.94 nM None
Homo sapiens SNB-75 GI50 36391.5 nM None
Homo sapiens SNB-78 GI50 19186.69 nM None
Homo sapiens Sonic hedgehog protein IC50 500.0 nM 10.1021/jm801420y
Homo sapiens SW-620 GI50 49431.07 nM None
Homo sapiens T47D GI50 100000.0 nM None
Homo sapiens TK-10 GI50 37153.52 nM None
Homo sapiens U-251 GI50 41399.97 nM None
Homo sapiens UACC-257 GI50 49317.38 nM None
Homo sapiens UACC-62 GI50 53703.18 nM None
Homo sapiens UO-31 GI50 40086.67 nM None
Saccharomyces cerevisiae S288c C-8 sterol isomerase Ki 284.0 nM 10.1021/jm049073+
None Unchecked EC50 500.0 nM 10.1016/j.bmc.2010.07.038

Metabolism Information