SCS-C005515
4β-hydroxyhalistanol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane 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
Topsentia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Halichondriidae
Genus
Topsentia
Species
NA
South China Sea
DOI:
10.1038/ja.2017.145
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
464.7 Da
Threshold ≤ 500
ALogP
5.02
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H52O4
Molecular Weight:
464.7310 Da
SMILES:
CC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C
InChIKey:
NVQPWUVLWFUODC-YOAXFROJSA-N
InChI:
InChI=1S/C29H52O4/c1-16(8-9-17(2)27(3,4)5)19-10-11-20-18-14-22(30)24-26(33)25(32)23(31)15-29(24,7)21(18)12-13-28(19,20)6/h16-26,30-33H,8-15H2,1-7H3/t16-,17?,18+,19-,20+,21+,22+,23+,24+,25-,26-,28-,29-/m1/s1
Calculated Properties
ALogP:
5.017 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
13
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005515
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.