SCS-C000989

laurendecumtriol

Pathway: Terpenoids Superclass: Diterpenoids Class: Dactylomelane diterpenoids

Chemical Structure

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Source Information

Laurencia decumbens (marine red alga)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia decumbens

South China Sea

DOI: 10.1002/hlca.200790181 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

403.4 Da

Threshold ≤ 500

ALogP

4.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H35BrO3

Molecular Weight:

403.4010 Da

SMILES:

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

InChIKey:

                        FKRGJYXGAOPGOH-OYSYJLGBSA-N
                        
                    

InChI:

InChI=1S/C20H35BrO3/c1-7-18(4,23)13-9-15-19(5,12-8-11-17(2,3)22)16(21)10-14-20(15,6)24/h7-8,11,15-16,22-24H,1,9-10,12-14H2,2-6H3/b11-8+/t15-,16-,18?,19-,20-/m0/s1

Calculated Properties

ALogP:

4.352 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000989

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Dactylomelane 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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