Summary

IMPPAT Phytochemical identifier: IMPHY002493

Phytochemical name: Coleon T

Synonymous chemical names:
coleon t

External chemical identifiers:
CID:101603223, ZINC:ZINC000014725034

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Chemical structure information

SMILES:
O=C1c2c(O)c(C(C)C)c(c(c2[C@@]2([C@@H](C1=O)C(C)(C)[C@H](CC2)O)C)O)O

InChI:
InChI=1S/C20H26O6/c1-8(2)10-13(22)11-12(16(25)14(10)23)20(5)7-6-9(21)19(3,4)18(20)17(26)15(11)24/h8-9,18,21-23,25H,6-7H2,1-5H3/t9-,18-,20+/m0/s1

InChIKey:
KYZIIBUTEUCONI-VTXLXBFVSA-N

DeepSMILES:
O=CccO)cCC)C))ccc6[C@@][C@@H]C%10=O))CC)C)[C@H]CC6))O))))C)))O))O

Functional groups:
CO, cC(=O)C(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)C2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1C(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1C(C)C2CCCCC2C2CCCCC12

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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: Abeoabietane diterpenoids

NP-Likeness score: 2.081

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Chemical structure download