SCS-C002507
ergosta-7,22-diene-3,5α,6β-triol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane 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
Rumphella aggregata
(Polybranching Gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Isididae
Genus
Rumphella
Species
Rumphella aggregata
Weizhou Island
Studies on chemical constituents of the South China Sea Gorgonian Rumphella aggregata.
Drug-likeness (Lipinski Ro5)
Molecular Weight
416.6 Da
Threshold ≤ 500
ALogP
5.25
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H44O3
Molecular Weight:
416.6460 Da
SMILES:
CCC(C)/C=C/[C@@H](C)C1CCC2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey:
NTXTZXKLSHAMPH-IIUYSBHTSA-N
InChI:
InChI=1S/C27H44O3/c1-6-17(2)7-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h7-8,15,17-19,21-24,28-30H,6,9-14,16H2,1-5H3/b8-7+/t17?,18-,19+,21?,22?,23?,24-,25-,26-,27+/m1/s1
Calculated Properties
ALogP:
5.250 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8519 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002507
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.