SCS-C003420

22,23-didehydroarmatinol A

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

Dendronephthya gigantea (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Dendronephthya Species Dendronephthya gigantea

Sanya Meishan

DOI: 10.1021/acs.jnatprod.8b00728 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

470.7 Da

Threshold ≤ 500

ALogP

6.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O4

Molecular Weight:

470.6940 Da

SMILES:

C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]3CC[C@]12C)C(C)C

InChIKey:

                        WPFNJXMBFQKCCG-OSLXRABUSA-N
                        
                    

InChI:

InChI=1S/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h7-8,18,20,22-27,32H,3,9-17H2,1-2,4-6H3/b8-7+/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1

Calculated Properties

ALogP:

6.085 lipophilicity

TPSA:

59.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003420

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: CMNPD31411

Biological Activity Data

No bioactivity data available for this compound.

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