Summary

IMPPAT Phytochemical identifier: IMPHY005119

Phytochemical name: Tashironin

Synonymous chemical names:
tashironin

External chemical identifiers:
CID:16729380, ChEMBL:CHEMBL478799

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Chemical structure information

SMILES:
O=C1CC23[C@H](C)CC[C@@]3(C3(C1(C)[C@@]([C@@H]2O)(OC3)OC(=O)c1ccccc1)C)O

InChI:
InChI=1S/C22H26O6/c1-13-9-10-21(26)18(2)12-27-22(28-16(24)14-7-5-4-6-8-14)17(25)20(13,21)11-15(23)19(18,22)3/h4-8,13,17,25-26H,9-12H2,1-3H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1

InChIKey:
BRRTVYWNYBLCAX-JHMPXYSCSA-N

DeepSMILES:
O=CCC[C@H]C)CC[C@@]5CC9C)[C@@][C@@H]9O))OC5))OC=O)cccccc6))))))))))C))O

Functional groups:
CC(C)=O, CO, cC(=O)O[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC12CC34CCCC3C(CO1)C2C(=O)C4)c1ccccc1

Scaffold Graph/Node level:
OC1CC23CCCC2C2COC(OC(O)C4CCCCC4)(C3)C12

Scaffold Graph level:
CC(CC12CCC3C4CCCC4(CC(C)C31)C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Prezizaane sesquiterpenoids

NP-Likeness score: 2.482

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Chemical structure download