Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008305

Phytochemical name: Daphnetoxin, 12-((1-oxo-2,4,6-decatrienyl)oxy)-, (12-beta(2E))-

Synonymous chemical names:
Daphne factor P1, gniditrin, daphne factor p1

External chemical identifiers:
CID:CID_5369749

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Chemical structure information

SMILES:
CCC/C=C/C=C/C=C/C(=O)OC1C(C)C23OC4(OC1(C(=C)C)C(C2C1OC1(C(C1(C3C=C(C1=O)C)O)O)CO)O4)c1ccccc1

InChI:
InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+

InChIKey:
NEIGQRKMHFDLTK-JXXNAEBBSA-N

DeepSMILES:
CCC/C=C/C=C/C=C/C=O)OCCC)COCOC7C=C)C))CC7COC3CCC%13C=CC5=O))C))))O))O))CO))))))O5))))cccccc6

Functional groups:
C/C=C/C=C/C=C/C(=O)OC, cC1(OC)OCCO1, C=C(C)C, CC1OC1(C)C, CC1=CCCC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC1OC1C1C3OC4(c5ccccc5)OC3CCC21O4

Scaffold Graph/Node level:
OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3CCC21O4

Scaffold Graph level:
CC1CCC2C1CC1CC1C1C3CC4(C5CCCCC5)CC3CCC21C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Daphnane diterpenoids

NP-Likeness score: 3.285

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Chemical structure download