SCS-C005135
crassumtocopherol B
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Prenyl quinone meroterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Lobophytum crassum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
Dongsha Atoll
DOI:
10.1246/bcsj.20110051
· Bulletin of the Chemical Society of Japan
Drug-likeness (Lipinski Ro5)
Molecular Weight
520.8 Da
Threshold ≤ 500
ALogP
6.26
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H52O6
Molecular Weight:
520.7510 Da
SMILES:
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@@](C)(O)CC[C@H](O)C(C)(C)O)O2
InChIKey:
VVCQFFPTEBKGFH-CFIKWFLLSA-N
InChI:
InChI=1S/C31H52O6/c1-20(12-10-16-30(8,35)18-15-26(33)29(6,7)34)13-11-17-31(9)19-14-25-23(4)27(36-24(5)32)21(2)22(3)28(25)37-31/h20,26,33-35H,10-19H2,1-9H3/t20-,26+,30-,31-/m1/s1
Calculated Properties
ALogP:
6.261 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
13
Ring Count:
2
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.7742 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005135
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Prenyl quinone meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.