SCS-C005098

capilloquinone

Pathway: Terpenoids Superclass: Meroterpenoids Class: Prenyl quinone meroterpenoids

Chemical Structure

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Download: SDF SMILES

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

428.6 Da

Threshold ≤ 500

ALogP

5.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H40O4

Molecular Weight:

428.6130 Da

SMILES:

CC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)=CC1=O

InChIKey:

                        BIWLGTXOHXWEFP-WJJHDEEPSA-N
                        
                    

InChI:

InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t26-/m0/s1

Calculated Properties

ALogP:

5.712 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005098

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Prenyl quinone meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20382

Biological Activity Data

No bioactivity data available for this compound.

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