SCS-C007958

(5S,8S,9S,10R,13S*)-dolabr-3-ene-15,16-diol

Pathway: Terpenoids Superclass: Diterpenoids Class: Erythroxylane diterpenoids

Chemical Structure

Structure of (5S*,8S*,9S*,10R*,13S*)-dolabr-3-ene-15,16-diol

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Source Information

Ceriops tagal (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malpighiales Family Rhizophoraceae Genus Ceriops Species Ceriops tagal

South China Sea

DOI: 10.1021/np100484w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.5 Da

Threshold ≤ 500

ALogP

4.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

CC1=CCC[C@@H]2[C@@]3(C)CC[C@](C)(C(O)CO)C[C@@H]3CC[C@]12C

InChIKey:

                        IRRXAUMIYZICTI-XNBVODSUSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17(22)13-21)10-11-20(15,16)4/h6,15-17,21-22H,5,7-13H2,1-4H3/t15-,16-,17?,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

4.309 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007958

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Erythroxylane 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.

Back to Compounds

(5S*,8S*,9S*,10R*,13S*)-dolabr-3-ene-15,16-diol