SCS-C005764
nephtheasteroid B
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane steroids
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
Litophyton erectum
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton erectum
Penghu Islands
DOI:
10.1248/cpb.c16-00426
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
456.7 Da
Threshold ≤ 500
ALogP
7.10
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H48O3
Molecular Weight:
456.7110 Da
SMILES:
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C)C(C)C
InChIKey:
GJCOHAWJVGDSHL-WTTFBDAUSA-N
InChI:
InChI=1S/C30H48O3/c1-19(2)20(3)7-8-21(4)26-11-12-27-25-10-9-23-17-24(32)13-16-30(23,18-33-22(5)31)28(25)14-15-29(26,27)6/h9,19,21,24-28,32H,3,7-8,10-18H2,1-2,4-6H3/t21-,24+,25+,26-,27+,28+,29-,30-/m1/s1
Calculated Properties
ALogP:
7.098 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005764
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.