SCS-C003516

ximaosteroid D

Pathway: Terpenoids Superclass: Steroids Class: Pregnane steroids Glycoside

Chemical Structure

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Source Information

Scleronephthya sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Scleronephthya Species NA

Hainan Island

DOI: 10.1016/j.steroids.2009.08.007 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

488.7 Da

Threshold ≤ 500

ALogP

4.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C29H44O6

Molecular Weight:

488.6700 Da

SMILES:

C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        GTTLHEUNQVDIBB-WMMGLVRWSA-N
                        
                    

InChI:

InChI=1S/C29H44O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-26(34-17(3)30)25(32)24(31)16(2)33-27/h6-7,16,18,20-27,31-32H,1,8-15H2,2-5H3/t16-,18-,20-,21-,22-,23-,24+,25+,26-,27-,28+,29-/m0/s1

Calculated Properties

ALogP:

4.535 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8276 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003516

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Pregnane steroids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19479

Biological Activity Data

No bioactivity data available for this compound.

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