SCS-C003884

sardisterol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Sarcophyton digitatum (NA)

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

Nansha Islands

DOI: 10.1002/cjoc.20010190515 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

490.7 Da

Threshold ≤ 500

ALogP

5.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O5

Molecular Weight:

490.7250 Da

SMILES:

CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)[C@H](O)CC(CO)C(C)(C)O)C1

InChIKey:

                        XRNXCRLVFVHUKY-CVIHEXJVSA-N
                        
                    

InChI:

InChI=1S/C30H50O5/c1-18(27(33)16-21(17-31)28(3,4)34)24-9-10-25-23-8-7-20-15-22(35-19(2)32)11-13-29(20,5)26(23)12-14-30(24,25)6/h7,18,21-27,31,33-34H,8-17H2,1-6H3/t18-,21?,22-,23?,24+,25?,26?,27+,29-,30+/m0/s1

Calculated Properties

ALogP:

5.264 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003884

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: CMNPD12222

Biological Activity Data

No bioactivity data available for this compound.

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