SCS-C001007

24S-ergostane-6-acetate-3β,6β,12β,25-tetraol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

Structure of 24S-ergostane-6-acetate-3β,6β,12β,25-tetraol

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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.

Download: SDF SMILES

Source Information

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Weizhou Island

DOI: 10.3390/md10071422 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

492.7 Da

Threshold ≤ 500

ALogP

5.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H52O5

Molecular Weight:

492.7410 Da

SMILES:

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

InChIKey:

                        PANGWZXVUGCMCJ-IXUKAOFQSA-N
                        
                    

InChI:

InChI=1S/C30H52O5/c1-17(8-9-18(2)28(4,5)34)22-10-11-23-21-15-26(35-19(3)31)25-14-20(32)12-13-29(25,6)24(21)16-27(33)30(22,23)7/h17-18,20-27,32-34H,8-16H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,26-,27-,29-,30-/m1/s1

Calculated Properties

ALogP:

5.342 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001007

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

Biological Activity Data

No bioactivity data available for this compound.

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