SCS-C007144
spatane-type diterpenoid 1
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
Sclerophytum nanolobatum
(soft coral)
Original source name: Sinularia nanolobata
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum nanolobatum
South China Sea
DOI:
10.1016/j.bioorg.2025.109413
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.5 Da
Threshold ≤ 500
ALogP
4.44
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=C1CC[C@H]2[C@@H]1[C@@H]1[C@@H]([C@H](C)[C@@H](O)/C=C/C(C)(C)OO)CC[C@@]12C
InChIKey:
INUNYDDZHWZLJR-REDKOTCQSA-N
InChI:
InChI=1S/C20H32O3/c1-12-6-7-15-17(12)18-14(8-11-20(15,18)5)13(2)16(21)9-10-19(3,4)23-22/h9-10,13-18,21-22H,1,6-8,11H2,2-5H3/b10-9+/t13-,14+,15-,16-,17+,18-,20+/m0/s1
Calculated Properties
ALogP:
4.436 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007144
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
No bioactivity data available for this compound.