SCS-C002198
(22E)-Stigmasta-7,22-dien-3β,5α,6β-triol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Stigmastane 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
Echinogorgia sassapo
(gorgonian)
Original source name: Echinogorgia sassapo reticulata
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia sassapo
Weizhou Island
2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
444.7 Da
Threshold ≤ 500
ALogP
5.89
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O3
Molecular Weight:
444.7000 Da
SMILES:
CCC(/C=C/[C@@H](C)C1CCC2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey:
MNFRCFZQRZZFOY-GXFYWTFISA-N
InChI:
InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-32H,7,10-15,17H2,1-6H3/b9-8+/t19-,20?,21+,23?,24?,25?,26-,27-,28-,29+/m1/s1
Calculated Properties
ALogP:
5.886 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8621 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002198
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Stigmastane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.