SCS-C004390

laukarlaol

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Source Information

Laurencia karlae (NA)

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

South China Sea

DOI: 10.1016/0031-9422(95)00254-5 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.5 Da

Threshold ≤ 500

ALogP

5.11

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:

C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)C=CC[C@@]32C)C[C@@H]1O

InChIKey:

                        MAEVFQBDPOUFTR-TXTPUJOMSA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-14-7-8-17-19(4,13-15(14)21)12-9-16-18(2,3)10-6-11-20(16,17)5/h6,10,15-17,21H,1,7-9,11-13H2,2-5H3/t15-,16-,17-,19-,20-/m0/s1

Calculated Properties

ALogP:

5.112 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004390

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD7347

Biological Activity Data

No bioactivity data available for this compound.

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