Summary

IMPPAT Phytochemical identifier: IMPHY000104

Phytochemical name: Nardostachysin

Synonymous chemical names:
nardostachysin

External chemical identifiers:
CID:10598736, ZINC:ZINC000039065397

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Chemical structure information

SMILES:
C[C@@H]1CC[C@H]2[C@@H]1CC(=CC=C2C(=O)OC[C@]1(O)[C@@H](O)C[C@@H]2[C@H]1C(=O)OCC2=C)C(C)C

InChI:
InChI=1S/C25H34O6/c1-13(2)16-6-8-18(17-7-5-14(3)19(17)9-16)23(27)31-12-25(29)21(26)10-20-15(4)11-30-24(28)22(20)25/h6,8,13-14,17,19-22,26,29H,4-5,7,9-12H2,1-3H3/t14-,17-,19-,20+,21+,22+,25+/m1/s1

InChIKey:
AHBAQZQLKMGGRP-QAUKJAHTSA-N

DeepSMILES:
C[C@@H]CC[C@H][C@@H]5CC=CC=C7C=O)OC[C@]O)[C@@H]O)C[C@@H][C@H]5C=O)OCC6=C))))))))))))))))CC)C

Functional groups:
C=C(C)C, CO, COC(=O)C(C)=CC=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1COC(=O)C2C(COC(=O)C3=CC=CCC4CCCC34)CCC12

Scaffold Graph/Node level:
CC1COC(O)C2C(COC(O)C3CCCCC4CCCC43)CCC12

Scaffold Graph level:
CC(CCC1CCC2C(C)CCC(C)C12)C1CCCCC2CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 2.737

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Chemical structure download