Summary

IMPPAT Phytochemical identifier: IMPHY005149

Phytochemical name: Tashironin A

Synonymous chemical names:
tashironin a

External chemical identifiers:
CID:16729379

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Chemical structure information

SMILES:
CC1=C(CCC1)C(=O)O[C@@]12OCC3(C2(C)C(=O)CC2([C@H]1O)[C@H](C)CC[C@]32O)C

InChI:
InChI=1S/C22H30O6/c1-12-6-5-7-14(12)16(24)28-22-17(25)20-10-15(23)19(22,4)18(3,11-27-22)21(20,26)9-8-13(20)2/h13,17,25-26H,5-11H2,1-4H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1

InChIKey:
SGFRFWVBCRSHNZ-JHMPXYSCSA-N

DeepSMILES:
CC=CCCC5)))C=O)O[C@]OCCC5C)C=O)CC[C@H]9O))[C@H]C)CC[C@]95O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC12CC34CCCC3C(CO1)C2C(=O)C4)C1=CCCC1

Scaffold Graph/Node level:
OC1CC23CCCC2C2COC(OC(O)C4CCCC4)(C3)C12

Scaffold Graph level:
CC(CC12CCC3C4CCCC4(CC(C)C31)C2)C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Prezizaane sesquiterpenoids

NP-Likeness score: 2.694

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Chemical structure download