Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006315

Phytochemical name: Cheilanthatriol

Synonymous chemical names:
Cheilanthatriol, cheilanthatriol

External chemical identifiers:
CID:CID_21629962

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Chemical structure information

SMILES:
OC/C=C(\CC[C@@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)C[C@H](O)[C@@H]1[C@]2(C)CCCC1(C)C)/C

InChI:
InChI=1S/C25H44O3/c1-17(11-15-26)8-9-20-24(5)16-18(27)21-22(2,3)12-7-13-23(21,4)19(24)10-14-25(20,6)28/h11,18-21,26-28H,7-10,12-16H2,1-6H3/b17-11-/t18-,19+,20-,21-,23+,24+,25-/m0/s1

InChIKey:
QVSOUBMAPDSQTQ-DWYUODLQSA-N

DeepSMILES:
OC/C=C\CC[C@@H][C@@]C)O)CC[C@H][C@@]6C)C[C@H]O)[C@@H][C@]6C)CCCC6C)C)))))))))))))))))/C

Functional groups:
CO, C/C=C(\C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesterterpenoids

NP Classifier Class: Cheilanthane sesterterpenoids

NP-Likeness score: 3.23

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Chemical structure download