SCS-C004297

echrebsteroid D

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Echinogorgia rebekka (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Echinogorgia Species Echinogorgia rebekka

Weizhou Island

DOI: 10.1021/np500252q · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

460.7 Da

Threshold ≤ 500

ALogP

4.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H44O5

Molecular Weight:

460.6550 Da

SMILES:

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

InChIKey:

                        NINJYUUIBJCPFX-QOJHEMPSSA-N
                        
                    

InChI:

InChI=1S/C28H44O5/c1-17(16-33-19(3)29)6-7-18(2)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,5)24(21)11-12-26(22,23)4/h6-7,17-18,20-24,30,32H,8-16H2,1-5H3/b7-6+/t17?,18-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1

Calculated Properties

ALogP:

4.692 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004297

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: CMNPD25554

Biological Activity Data

No bioactivity data available for this compound.

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