SCS-C005979

Dysidphenol C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Dysidea sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species NA

Xisha Islands · about 20 m · 16°50′N, 112°20′E

DOI: 10.1248/cpb.c16-00183 · CHEMICAL & PHARMACEUTICAL BULLETIN

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

4.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H34O4

Molecular Weight:

374.5210 Da

SMILES:

COC(=O)c1ccc(O)c(C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1

InChIKey:

                        RXPHHRPSFMZFFI-JFSTXAPLSA-N
                        
                    

InChI:

InChI=1S/C23H34O4/c1-21(2)10-6-11-22(3)18(21)9-12-23(4,26)19(22)14-16-13-15(20(25)27-5)7-8-17(16)24/h7-8,13,18-19,24,26H,6,9-12,14H2,1-5H3/t18-,19+,22-,23+/m0/s1

Calculated Properties

ALogP:

4.715 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005979

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	MIC	Escherichia coli (25922), Bacillus subtilis (6633), Staphylococcus aureus (25923)	— Structured numeric value is not available in this record; see the primary reference.	10.1248/cpb.c16-00183 CHEMICAL & PHARMACEUTICAL BULLETIN

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