Summary

IMPPAT Phytochemical identifier: IMPHY005744

Phytochemical name: Acanthospermal B

Synonymous chemical names:
acanthospermal b, acanthospermol-b

External chemical identifiers:
CID:21593573

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Chemical structure information

SMILES:
CCC(C(=O)O[C@@H]1[C@@H](OC(=O)C)/C(=CCC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C=O)C

InChI:
InChI=1S/C22H28O8/c1-5-12(2)21(26)30-20-18-13(3)22(27)29-17(18)9-15(10-23)7-6-8-16(11-24)19(20)28-14(4)25/h8-9,11-12,17-20,23H,3,5-7,10H2,1-2,4H3/b15-9-,16-8-/t12?,17-,18+,19+,20+/m1/s1

InChIKey:
YRUNQVZUGKDPML-OPGLVATHSA-N

DeepSMILES:
CCCC=O)O[C@@H][C@@H]OC=O)C)))/C=CCC/C=C/[C@@H][C@@H]%10C=C)C=O)O5))))))/CO))))))/C=O)))))))C

Functional groups:
C/C(C)=C/C, C/C=C(C)C=O, C=C1CCOC1=O, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.977

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Chemical structure download