SCS-C003886

palisadin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Farnesane sesquiterpenoids

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

Nansha Islands

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.2 Da

Threshold ≤ 500

ALogP

5.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C15H24Br2O

Molecular Weight:

380.1640 Da

SMILES:

CC1=CC[C@@H]2C(C)(C)[C@H](Br)CC[C@@]2(C)O[C@@H]1CBr

InChIKey:

                        BVMIPASLGLRPCO-RGCMKSIDSA-N
                        
                    

InChI:

InChI=1S/C15H24Br2O/c1-10-5-6-12-14(2,3)13(17)7-8-15(12,4)18-11(10)9-16/h5,11-13H,6-9H2,1-4H3/t11-,12-,13-,15-/m1/s1

Calculated Properties

ALogP:

5.075 lipophilicity

TPSA:

9.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003886

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Farnesane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD6647

Biological Activity Data

No bioactivity data available for this compound.

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