SCS-C004410

muricesteroid

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Muricella flexuosa (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Muricella Species Muricella flexuosa

South China Sea

DOI: 10.1002/hlca.200690073 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.7 Da

Threshold ≤ 500

ALogP

6.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O4

Molecular Weight:

458.6830 Da

SMILES:

CC(=O)O[C@H](CCC(C)C)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        DZRSDKGAWBBSFW-SCCKXXLRSA-N
                        
                    

InChI:

InChI=1S/C29H46O4/c1-18(2)7-12-26(33-19(3)30)29(6,32)25-11-10-23-22-9-8-20-17-21(31)13-15-27(20,4)24(22)14-16-28(23,25)5/h17-18,22-26,32H,7-16H2,1-6H3/t22-,23-,24-,25-,26+,27-,28-,29+/m0/s1

Calculated Properties

ALogP:

6.253 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004410

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: CMNPD16371

Biological Activity Data

No bioactivity data available for this compound.

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