SCS-C003187

dysideasterol B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Dysidea sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species NA

Hainan Island

DOI: 10.1002/hlca.200590009 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

488.7 Da

Threshold ≤ 500

ALogP

3.92

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:

488.6650 Da

SMILES:

CC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/CC(C)C)[C@@]3(C)C[C@H]3O[C@@]23[C@@]2(CO)CC[C@H](O)C[C@]12O

InChIKey:

                        GISOBMJDNMYZPS-UDFWMGMXSA-N
                        
                    

InChI:

InChI=1S/C29H44O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h6,8,13,17-18,20-22,24-25,30,32-33H,7,9-12,14-16H2,1-5H3/b8-6+/t18-,20+,21-,22+,24+,25-,26-,27-,28+,29+/m1/s1

Calculated Properties

ALogP:

3.925 lipophilicity

TPSA:

99.52 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-C003187

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15222

Biological Activity Data

No bioactivity data available for this compound.

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