SCS-C003780

sarcrasterol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Sarcophyton crassocaule (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton crassocaule

Sanya Bay

Drug-likeness (Lipinski Ro5)

Molecular Weight

448.7 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:

C28H48O4

Molecular Weight:

448.6880 Da

SMILES:

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

InChIKey:

                        BFMCGCIIJRFLCV-XNJMUUFTSA-N
                        
                    

InChI:

InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3/t17-,19?,20-,21-,22+,23-,24-,25+,27-,28+/m0/s1

Calculated Properties

ALogP:

4.693 lipophilicity

TPSA:

80.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003780

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17315

Biological Activity Data

No bioactivity data available for this compound.

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