SCS-C006403
lobophysterol F
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Ergostane steroids
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
Lobophytum pauciflorum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum pauciflorum
South China Sea
DOI:
10.3762/bjoc.18.42
· Beilstein Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
460.7 Da
Threshold ≤ 500
ALogP
5.43
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O4
Molecular Weight:
460.6990 Da
SMILES:
C/C(C[C@@H](C)[C@H](C)C(C)(C)O)=C1/CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
NPOLOTJWZPIWDO-RERGIHLSSA-N
InChI:
InChI=1S/C29H48O4/c1-17(19(3)26(4,5)32)14-18(2)22-8-9-23-21-15-25(31)29(33)16-20(30)10-13-28(29,7)24(21)11-12-27(22,23)6/h17,19-21,23-24,30,32-33H,8-16H2,1-7H3/b22-18+/t17-,19+,20+,21+,23+,24+,27-,28-,29-/m1/s1
Calculated Properties
ALogP:
5.434 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8966 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006403
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.