SCS-C003233

10-hydroxykahukuene B

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Source Information

Laurencia mariannensis (marine red alga)

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

Hainan Island

DOI: 10.1021/np070378b · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

464.3 Da

Threshold ≤ 500

ALogP

5.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32Br2O2

Molecular Weight:

464.2820 Da

SMILES:

C=C1CC[C@H](Br)C(C)(C)[C@]12CC[C@@]1(C)[C@H](C2)[C@](C)(O)[C@H](O)C[C@@H]1Br

InChIKey:

                        NMTHADGRZFKZFY-XLXYOEISSA-N
                        
                    

InChI:

InChI=1S/C20H32Br2O2/c1-12-6-7-14(21)17(2,3)20(12)9-8-18(4)13(11-20)19(5,24)16(23)10-15(18)22/h13-16,23-24H,1,6-11H2,2-5H3/t13-,14-,15-,16+,18-,19-,20-/m0/s1

Calculated Properties

ALogP:

5.198 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-C003233

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: CMNPD16753

Biological Activity Data

No bioactivity data available for this compound.

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