SCS-C003803

numesterol B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane 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

Sinularia numerosa (NA)

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

Sanya Bay

DOI: 10.1039/np9910800097 · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

446.7 Da

Threshold ≤ 500

ALogP

6.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H50O3

Molecular Weight:

446.7160 Da

SMILES:

C=C(CCCC(C)[C@H]1CCC2C3CC[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C

InChIKey:

                        LATZJDGEDRBGDY-ITHWNUTMSA-N
                        
                    

InChI:

InChI=1S/C29H50O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-12-15-29(32)17-21(30)16-26(31)28(29,6)25(22)13-14-27(23,24)5/h18,20-26,30-32H,3,7-17H2,1-2,4-6H3/t20?,21-,22?,23+,24?,25?,26+,27+,28-,29+/m0/s1

Calculated Properties

ALogP:

6.111 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9310 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003803

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: CMNPD3980

Biological Activity Data

No bioactivity data available for this compound.

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