SCS-C008372

15-hydroxycembrenene

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Sinularia humilis (NA)

Original source name: Sinularia humilis | S. humilis

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

South China Sea

DOI: 10.1021/acs.joc.0c02742 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.5 Da

Threshold ≤ 500

ALogP

5.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O

Molecular Weight:

288.4750 Da

SMILES:

CC1=C/C/C=C(\C)CC/C=C(\C)CC[C@@H](C(C)(C)O)\C=C\1

InChIKey:

                        IMLHXQUBNVNPGT-TZESWTOESA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,10-12,14,19,21H,6-7,9,13,15H2,1-5H3/b14-12+,16-8+,17-10-,18-11+/t19-/m0/s1

Calculated Properties

ALogP:

5.733 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008372

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

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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