SCS-C005977

Dysidphenol A

Pathway: Terpenoids Superclass: Meroterpenoids | Sesquiterpenoids Class: Drimane sesquiterpenoids | Spriromeroterpenoids

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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

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

372.5 Da

Threshold ≤ 500

ALogP

5.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H32O4

Molecular Weight:

372.5050 Da

SMILES:

COC(=O)c1cc(O)c2c(c1)C[C@@]1(O2)[C@@H](C)CC[C@@H]2C(C)(C)CCC[C@]21C

InChIKey:

                        DEEMHJXPOBTJEP-LAHPKLRZSA-N
                        
                    

InChI:

InChI=1S/C23H32O4/c1-14-7-8-18-21(2,3)9-6-10-22(18,4)23(14)13-16-11-15(20(25)26-5)12-17(24)19(16)27-23/h11-12,14,18,24H,6-10,13H2,1-5H3/t14-,18+,22+,23+/m0/s1

Calculated Properties

ALogP:

5.115 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005977

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids Spriromeroterpenoids

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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