SCS-C001001

laurenmariannol

Pathway: Terpenoids Superclass: Polyethers Class: Oxasqualenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Laurencia mariannensis (marine red alga)

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

Weizhou Island

DOI: 10.1002/hlca.200890207 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

605.7 Da

Threshold ≤ 500

ALogP

5.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C30H53BrO7

Molecular Weight:

605.6510 Da

SMILES:

CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1

InChIKey:

                        LDQVWFLDLPYOLQ-QRJFOULSSA-N
                        
                    

InChI:

InChI=1S/C30H53BrO7/c1-25(2,33)20(32)12-15-27(5,34)21-13-17-29(7,36-21)24-10-9-22-28(6,37-24)18-14-23(35-22)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24-,27+,28+,29-,30+/m1/s1

Calculated Properties

ALogP:

5.184 lipophilicity

TPSA:

97.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001001

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Polyethers

NPClassifier Class:

Oxasqualenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	IC50	P-388 tumor cells	0.6 μg/mL	10.1002/hlca.200890207 Helvetica Chimica Acta

Back to Compounds