SCS-C004101
swinhoeisterol B
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
Theonella swinhoei
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Theonellidae
Genus
Theonella
Species
Theonella swinhoei
Xisha Islands
DOI:
10.1021/ol5007345
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
442.7 Da
Threshold ≤ 500
ALogP
6.24
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O3
Molecular Weight:
442.6840 Da
SMILES:
C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC1=C3[C@](C)(CC[C@@]32O)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O
InChIKey:
OSDBFYYNQOZBLN-DWRZOGNUSA-N
InChI:
InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)22-10-11-25(31)21-16-23-20(5)24(30)12-13-28(23,7)29(32)15-14-27(22,6)26(21)29/h17-19,22-24,30,32H,5,8-16H2,1-4,6-7H3/t18-,19-,22-,23+,24+,27-,28+,29-/m1/s1
Calculated Properties
ALogP:
6.239 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8276 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004101
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.