None

AlkaPlorer ID: AK323823

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CO)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC5=CC=C(O)C=C5)N=C(O)[C@@H](CSSC[C@H](N=C(O)[C@@H]5CCCN5C1=O)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](C)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@@H](CC(C)C)C(O)=NCC(O)=N4)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCNC(=N)N)N=C3O)C(O)=N[C@@H](C)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CO)C(O)=N2

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InChI: InChI=1S/C135H210N36O41S6/c1-19-65(12)101-128(207)154-78(45-61(4)5)108(187)142-52-95(178)147-86-55-213-214-56-87-118(197)144-68(15)106(185)148-77(39-40-96(179)180)111(190)156-84(53-172)116(195)159-90-59-217-215-57-88(158-117(196)85(54-173)157-119(86)198)120(199)150-75(31-25-41-140-134(136)137)110(189)153-82(50-98(183)184)114(193)149-76(32-26-42-141-135(138)139)112(191)163-100(64(10)11)127(206)162-89(121(200)151-79(48-73-35-37-74(176)38-36-73)113(192)152-81(49-97(181)182)109(188)143-51-94(177)146-83(46-62(6)7)132(211)170-43-27-33-92(170)124(203)160-87)58-216-218-60-91(123(202)168-105(71(18)175)131(210)166-102(66(13)20-2)129(208)169-104(70(17)174)130(209)145-69(16)107(186)165-101)161-125(204)93-34-28-44-171(93)133(212)103(67(14)21-3)167-115(194)80(47-72-29-23-22-24-30-72)155-126(205)99(63(8)9)164-122(90)201/h22-24,29-30,35-38,61-71,75-93,99-105,172-176H,19-21,25-28,31-34,39-60H2,1-18H3,(H,142,187)(H,143,188)(H,144,197)(H,145,209)(H,146,177)(H,147,178)(H,148,185)(H,149,193)(H,150,199)(H,151,200)(H,152,192)(H,153,189)(H,154,207)(H,155,205)(H,156,190)(H,157,198)(H,158,196)(H,159,195)(H,160,203)(H,161,204)(H,162,206)(H,163,191)(H,164,201)(H,165,186)(H,166,210)(H,167,194)(H,168,202)(H,169,208)(H,179,180)(H,181,182)(H,183,184)(H4,136,137,140)(H4,138,139,141)/t65-,66-,67-,68-,69-,70+,71+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-/m0/s1

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InChIKey: RNKAWWFVEDSCFB-ZWENIQIISA-N

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Reference

PubChem CID: 145949165

NPASS: NPC484963

Source

Species Genus Family Order Class Phylum Kingdom Domain
Pombalia calceolaria Pombalia Violaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 3185.777999999991

TPSA: 1289.99

MolLogP: 12.392839999999977

Number of H-Donors: 42

Number of H-Acceptors: 46

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens MDA-MB-231 Activity 80.0 % 10.1021/acs.jnatprod.7b00969
Homo sapiens MDA-MB-231 Activity nan None 10.1021/acs.jnatprod.7b00969
Homo sapiens MDA-MB-231 IC50 1800.0 nM 10.1021/acs.jnatprod.7b00969
Homo sapiens MDA-MB-231 Inhibition 0.0 % 10.1021/acs.jnatprod.7b00969

Metabolism Information