Summary

IMPPAT Phytochemical identifier: IMPHY002963

Phytochemical name: Santalin

Synonymous chemical names:
santalin

External chemical identifiers:
CID:246331, ChEMBL:CHEMBL1995638, ZINC:ZINC000001689534, FDASRS:T5O6XK6L55

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)C(=O)C1=C(C2=O)CCCC1

InChI:
InChI=1S/C15H14O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h6,16,19H,2-5H2,1H3

InChIKey:
KZHZAOMCJXXGII-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))C=O)C=CC6=O))CCCC6

Functional groups:
CC1=C(C)C(=O)ccC1=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(CCCC2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes, Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones, Naphthoquinones

NP-Likeness score: 1.739

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Chemical structure download