SCS-C005142

capillobenzofuranol

Pathway: Terpenoids

Chemical Structure

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Source Information

Sinularia capillosa (NA)

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

Dongsha Atoll

DOI: 10.1021/np9008078 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

370.5 Da

Threshold ≤ 500

ALogP

5.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H30O4

Molecular Weight:

370.4890 Da

SMILES:

CO[C@@](C)(CC/C=C(\C)Cc1cc(C)co1)[C@@H]1Cc2cc(O)c(C)cc2O1

InChIKey:

                        GSAYAGNITKAJHN-IHGNABIBSA-N
                        
                    

InChI:

InChI=1S/C23H30O4/c1-15(9-19-10-16(2)14-26-19)7-6-8-23(4,25-5)22-13-18-12-20(24)17(3)11-21(18)27-22/h7,10-12,14,22,24H,6,8-9,13H2,1-5H3/b15-7+/t22-,23-/m0/s1

Calculated Properties

ALogP:

5.280 lipophilicity

TPSA:

51.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4783 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005142

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20384

Biological Activity Data

No bioactivity data available for this compound.

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