SCS-C003110

krempene D

Pathway: Terpenoids Superclass: Steroids Class: Pregnane steroids

Chemical Structure

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Source Information

Cladiella krempfi (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Cladiella Species Cladiella krempfi

Hainan Island

DOI: 10.1002/hlca.200690192 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.5 Da

Threshold ≤ 500

ALogP

4.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O2

Molecular Weight:

314.4690 Da

SMILES:

CC(O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        QBIVDQKILZWHIL-DNKXWAOCSA-N
                        
                    

InChI:

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h5,8,10,13-14,17-19,22H,4,6-7,9,11-12H2,1-3H3/t13?,14-,17+,18-,19-,20-,21+/m0/s1

Calculated Properties

ALogP:

4.291 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7619 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003110

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Pregnane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16397

Biological Activity Data

No bioactivity data available for this compound.

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