SCS-C008417
24-methylene-cholestane-3β,5α,6β,19-tetrol
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
Sclerophytum inexplicitum
(soft coral)
Original source name: Sinularia inexplicita
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum inexplicitum
South China Sea
Drug-likeness (Lipinski Ro5)
Molecular Weight
448.7 Da
Threshold ≤ 500
ALogP
4.69
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:
C28H48O4
Molecular Weight:
448.6880 Da
SMILES:
C=C(CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(CO)C3CCC12C)C(C)C
InChIKey:
YHXSSRWVHUDCDJ-UHFFFAOYSA-N
InChI:
InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3
Calculated Properties
ALogP:
4.693 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008417
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Other specified activity | — | peritoneal capillary permeability | Inhibition of acetic acid-induced mouse peritoneal capillary permeability; anti-inflammatory; target: peritoneal capillary permeability; model: mouse | 10.13863/j.issn1001-4454.2001.01.014 |
| Cardiovascular / Hemostasis | cardiovascular | blood pressure | — Structured numeric value is not available in this record; see the primary reference. | 10.13863/j.issn1001-4454.2001.01.014 |