SCS-C001800
10β-formamido-5β-isothiocyanatokalihinol-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
445.1 Da
Threshold ≤ 500
ALogP
3.02
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H37ClN2O3S
Molecular Weight:
445.0690 Da
SMILES:
C=[N+]=[S-][C@@H]1[C@@H]([C@]2(C)CC[C@H](Cl)C(C)(C)O2)[C@H]2CC[C@](C)(C(N)=O)[C@@H]2CC[C@]1(C)O
InChIKey:
ROUHRGHXIRKINZ-CZTVAEBOSA-N
InChI:
InChI=1S/C22H37ClN2O3S/c1-19(2)15(23)9-12-22(5,28-19)16-13-7-10-20(3,18(24)26)14(13)8-11-21(4,27)17(16)29-25-6/h13-17,27H,6-12H2,1-5H3,(H2,24,26)/t13-,14+,15-,16-,17+,20-,21-,22-/m0/s1
Calculated Properties
ALogP:
3.023 lipophilicity
TPSA:
86.65 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.9091 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001800
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.