Summary

IMPPAT Phytochemical identifier: IMPHY001306

Phytochemical name: yucalexin P-15

Synonymous chemical names:
yucalexin p15

External chemical identifiers:
CID:44448251, ChEMBL:CHEMBL257329, ZINC:ZINC000015114057

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Chemical structure information

SMILES:
C=C[C@@]1(C)C(=O)C=C2C(=CC[C@H]3[C@@]2(C)CC(=O)[C@H](C3(C)C)O)[C@H]1O

InChI:
InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16-,17-,19+,20+/m1/s1

InChIKey:
WNHOOXVMGONUHL-NQAGYIRISA-N

DeepSMILES:
C=C[C@@]C)C=O)C=CC=CC[C@H][C@@]6C)CC=O)[C@H]C6C)C))O))))))))[C@H]6O

Functional groups:
C=CC, CC(C)=O, CC=C1CCC(=O)C=C1C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=CCC3CCC(=O)CC23)CC1

Scaffold Graph/Node level:
OC1CCC2CCC3CCC(O)CC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCC(C)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.058

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Chemical structure download