SCS-C004039
kalihipyran C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane 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
Acanthella cavernosa
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Acanthella
Species
Acanthella cavernosa
Xisha Islands
DOI:
10.3390/md10071445
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
329.5 Da
Threshold ≤ 500
ALogP
4.17
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H31NO2
Molecular Weight:
329.4840 Da
SMILES:
C=C(C)C1CC=C([C@H]2CC[C@](C)(NC=O)[C@@H]3CCC(C)=C[C@H]23)CO1
InChIKey:
WFPKOHOITURHCT-HHWYCOHVSA-N
InChI:
InChI=1S/C21H31NO2/c1-14(2)20-8-6-16(12-24-20)17-9-10-21(4,22-13-23)19-7-5-15(3)11-18(17)19/h6,11,13,17-20H,1,5,7-10,12H2,2-4H3,(H,22,23)/t17-,18-,19-,20?,21+/m1/s1
Calculated Properties
ALogP:
4.165 lipophilicity
TPSA:
38.33 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004039
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Serrulatane and Biflorane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.