SCS-C004618

acanthovagasteroid D

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.

Download: SDF SMILES

Source Information

Acanthogorgia vegae (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Acanthogorgiidae Genus Acanthogorgia Species Acanthogorgia vegae

South China Sea

DOI: 10.1021/np049859a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.7 Da

Threshold ≤ 500

ALogP

6.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O2

Molecular Weight:

414.6740 Da

SMILES:

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

InChIKey:

                        COMISLYNEQPREW-DHGLETAXSA-N
                        
                    

InChI:

InChI=1S/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-25-23-9-8-21-16-22(30)12-15-28(21,17-29)26(23)13-14-27(24,25)5/h6-8,18-20,22-26,29-30H,9-17H2,1-5H3/b7-6+/t19-,20+,22-,23-,24+,25-,26-,27+,28+/m0/s1

Calculated Properties

ALogP:

6.383 lipophilicity

TPSA:

40.46 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-C004618

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: CMNPD14531

Biological Activity Data

No bioactivity data available for this compound.

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