Summary

IMPPAT Phytochemical identifier: IMPHY004985

Phytochemical name: Agrimol F

Synonymous chemical names:
agrimol f

External chemical identifiers:
CID:5316827, ZINC:ZINC000085487129

---

Chemical structure information

SMILES:
CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C)OC)O

InChI:
InChI=1S/C34H40O12/c1-8-10-21(36)24-30(42)19(12-17-26(38)14(3)33(45-6)23(16(5)35)29(17)41)28(40)20(31(24)43)13-18-27(39)15(4)34(46-7)25(32(18)44)22(37)11-9-2/h38-44H,8-13H2,1-7H3

InChIKey:
CIVCQBPNDDPMAT-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)C)))OC))))))))O

Functional groups:
cC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Oligomeric phloroglucinols (phlorotannins)

NP-Likeness score: 0.803

---

Chemical structure download