Summary

IMPPAT Phytochemical identifier: IMPHY003388

Phytochemical name: Asphodelin

Synonymous chemical names:
asphodelin

External chemical identifiers:
CID:182665, ChEMBL:CHEMBL3104734, ZINC:ZINC000013373691

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Chemical structure information

SMILES:
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O

InChI:
InChI=1S/C30H18O8/c1-11-8-16-22(18(32)9-11)29(37)23-15(26(16)34)7-6-14(27(23)35)20-12(2)10-19(33)24-25(20)28(36)13-4-3-5-17(31)21(13)30(24)38/h3-10,31-33,35H,1-2H3

InChIKey:
BXWGUDGILDGCGB-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)C=O)ccC6=O))cO)ccc6))ccC)cccc6C=O)cccccc6C%10=O)))O)))))))))O

Functional groups:
cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(-c3cccc4c3C(=O)c3ccccc3C4=O)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(C3CCCC4C(O)C5CCCCC5C(O)C34)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(C3CCCC4C(C)C5CCCCC5C(C)C34)CCC12

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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: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.014

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Chemical structure download