SCS-C007856

cinerol D

Pathway: Terpenoids Superclass: Meroterpenoids

Chemical Structure

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Source Information

Dysidea cinerea (NA)

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

South China Sea · 15 m

DOI: 10.1021/acs.jnatprod.4c01293 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

353.5 Da

Threshold ≤ 500

ALogP

6.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H31NO2

Molecular Weight:

353.5060 Da

SMILES:

CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc(C)oc34)[C@@H](C)CC[C@]12C

InChIKey:

                        KNXNAMJSLZLBRS-APQCTARYSA-N
                        
                    

InChI:

InChI=1S/C23H31NO2/c1-14-7-6-8-20-22(14,4)10-9-15(2)23(20,5)13-17-11-18(25)12-19-21(17)26-16(3)24-19/h7,11-12,15,20,25H,6,8-10,13H2,1-5H3/t15-,20+,22+,23+/m0/s1

Calculated Properties

ALogP:

6.183 lipophilicity

TPSA:

46.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.6087 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007856

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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