SCS-C003772

Methyl Spongoate

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Spongodes sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Spongodes Species NA

Sanya Bay

DOI: 10.1016/j.bmcl.2007.01.095 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.7 Da

Threshold ≤ 500

ALogP

6.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O3

Molecular Weight:

428.6570 Da

SMILES:

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

InChIKey:

                        LTTLIRHGLXHJJP-CNMDJWEVSA-N
                        
                    

InChI:

InChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1

Calculated Properties

ALogP:

6.606 lipophilicity

TPSA:

43.37 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-C003772

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: CMNPD17316

Biological Activity Data

No bioactivity data available for this compound.

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