SCS-C005312
ananstreps A
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
Streptomyces anandii
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces anandii
Hailing Island
DOI:
10.1248/cpb.c16-00026
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.7 Da
Threshold ≤ 500
ALogP
4.47
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:
C28H46O4
Molecular Weight:
446.6720 Da
SMILES:
CC(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CO
InChIKey:
MLGXWUJUDAONDC-JAGWUWSOSA-N
InChI:
InChI=1S/C28H46O4/c1-17(19(3)16-29)6-7-18(2)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,5)24(21)11-12-26(22,23)4/h6-7,14,17-20,22-25,29-32H,8-13,15-16H2,1-5H3/b7-6+/t17?,18-,19?,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1
Calculated Properties
ALogP:
4.469 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005312
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.