None

AlkaPlorer ID: AK323502

Synonym: None

IUPAC Name: None

Structure

SMILES: CC(C)C[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)CN=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCCNC(=N)N)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CC1=CN=CN1)C(O)=N[C@H](C(=O)O)C(C)C

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InChI: InChI=1S/C83H139N35O18/c1-42(2)33-56(112-65(123)50(84)13-7-27-99-78(86)87)71(129)114-58(35-45-19-23-48(119)24-20-45)73(131)110-53(16-10-30-102-81(92)93)68(126)108-51(14-8-28-100-79(88)89)66(124)105-40-63(122)107-52(15-9-29-101-80(90)91)67(125)113-57(34-43(3)4)72(130)115-59(36-46-21-25-49(120)26-22-46)74(132)111-54(17-11-31-103-82(94)95)69(127)109-55(18-12-32-104-83(96)97)70(128)117-61(38-62(85)121)75(133)116-60(37-47-39-98-41-106-47)76(134)118-64(44(5)6)77(135)136/h19-26,39,41-44,50-61,64,119-120H,7-18,27-38,40,84H2,1-6H3,(H2,85,121)(H,98,106)(H,105,124)(H,107,122)(H,108,126)(H,109,127)(H,110,131)(H,111,132)(H,112,123)(H,113,125)(H,114,129)(H,115,130)(H,116,133)(H,117,128)(H,118,134)(H,135,136)(H4,86,87,99)(H4,88,89,100)(H4,90,91,101)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1

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InChIKey: JPKJQIGOUHMKCY-IJCISTGUSA-N

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Reference

PubChem CID: 127036765

NPASS: NPC483293

Source

Species Genus Family Order Class Phylum Kingdom Domain
Jasminum sambac Jasminum Oleaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 1915.252000000001

TPSA: 971.6100000000004

MolLogP: 3.3715899999999843

Number of H-Donors: 38

Number of H-Acceptors: 25

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Carboxypeptidase A1 Stability None % 10.1021/acs.jnatprod.5b00762
None ADMET Stability None % 10.1021/acs.jnatprod.5b00762

Metabolism Information