SCS-C001801
10β-formamido-5-isocyanatokalihinol-A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane diterpenoids
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
Acanthella cavernosa
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Acanthella
Species
Acanthella cavernosa
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
427.0 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H35ClN2O4
Molecular Weight:
426.9850 Da
SMILES:
CC1(C)O[C@](C)([C@H]2[C@H]3CC[C@](C)(C(N)=O)[C@@H]3CC[C@](C)(O)[C@@H]2N=C=O)CC[C@@H]1Cl
InChIKey:
FEZDYRQSGGFUQX-CZTVAEBOSA-N
InChI:
InChI=1S/C22H35ClN2O4/c1-19(2)15(23)8-11-22(5,29-19)16-13-6-9-20(3,18(24)27)14(13)7-10-21(4,28)17(16)25-12-26/h13-17,28H,6-11H2,1-5H3,(H2,24,27)/t13-,14+,15-,16-,17+,20-,21-,22-/m0/s1
Calculated Properties
ALogP:
3.325 lipophilicity
TPSA:
101.98 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.9091 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001801
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.