SCS-C003918

kalihinene E

Pathway: Terpenoids Superclass: Diterpenoids Class: Serrulatane and Biflorane diterpenoids

Chemical Structure

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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

368.0 Da

Threshold ≤ 500

ALogP

4.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H34ClNO2

Molecular Weight:

367.9610 Da

SMILES:

CC1=C[C@@H]2[C@@H]([C@@]3(C)CC[C@@H](Cl)C(C)(C)O3)CC[C@](C)(NC=O)[C@H]2CC1

InChIKey:

                        CFIKBMDDAXJTEV-ZOCXKQACSA-N
                        
                    

InChI:

InChI=1S/C21H34ClNO2/c1-14-6-7-16-15(12-14)17(8-10-20(16,4)23-13-24)21(5)11-9-18(22)19(2,3)25-21/h12-13,15-18H,6-11H2,1-5H3,(H,23,24)/t15-,16-,17-,18+,20-,21+/m0/s1

Calculated Properties

ALogP:

4.829 lipophilicity

TPSA:

38.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003918

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Serrulatane and Biflorane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22690

Biological Activity Data

No bioactivity data available for this compound.

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