SCS-C004964
capnell-9(12)-ene-3β,8β,10α,14-tetraol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Capnellane sesquiterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Capnella imbricata
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Capnellidae
Genus
Capnella
Species
Capnella imbricata
South China Sea
DOI:
10.1016/0040-4020(77)80323-2
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
268.4 Da
Threshold ≤ 500
ALogP
0.44
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O4
Molecular Weight:
268.3530 Da
SMILES:
C=C1[C@@H](O)C[C@H]2C[C@]3(C)[C@@H](O)C[C@@](C)(CO)[C@@H]3[C@@]12O
InChIKey:
DLTPVSKSDZYBEM-SFWGVHFYSA-N
InChI:
InChI=1S/C15H24O4/c1-8-10(17)4-9-5-14(3)11(18)6-13(2,7-16)12(14)15(8,9)19/h9-12,16-19H,1,4-7H2,2-3H3/t9-,10-,11-,12-,13-,14+,15+/m0/s1
Calculated Properties
ALogP:
0.444 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004964
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Capnellane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.