SCS-C001928
Hipposponlachnin A
Pathway: Terpenoids
Superclass: Diterpenoids
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
Hippospongia lachne
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Spongiidae
Genus
Hippospongia
Species
Hippospongia lachne
Xisha Islands
DOI:
10.1038/srep43138
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.5 Da
Threshold ≤ 500
ALogP
3.03
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O3
Molecular Weight:
320.4730 Da
SMILES:
C[C@@H]1CC(=O)[C@@H]2[C@H]1[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)O)[C@@H]3[C@@H](O)C[C@]12C
InChIKey:
YQUCLQVACSYHNB-QLJXNZDNSA-N
InChI:
InChI=1S/C20H32O3/c1-10-8-12(21)16-14(10)17-19(4)7-6-11(18(2,3)23)15(19)13(22)9-20(16,17)5/h10-11,13-17,22-23H,6-9H2,1-5H3/t10-,11-,13+,14+,15-,16-,17+,19+,20+/m1/s1
Calculated Properties
ALogP:
3.032 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.9500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001928
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
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 | IC50 | RBL-2H3 cells | 49.37 μM | 10.1038/srep43138 Scientific Reports |