SCS-C004502

lemnabourside B

Pathway: Terpenoids Superclass: Diterpenoids Class: Serrulatane and Biflorane diterpenoids

Chemical Structure

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

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Source Information

Lemnalia bournei (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species Lemnalia bournei

South China Sea

DOI: 10.1021/np970359+ · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

492.7 Da

Threshold ≤ 500

ALogP

4.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H44O7

Molecular Weight:

492.6530 Da

SMILES:

CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]([C@H](C)CCCC(C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@H]43)OC[C@@H](O2)[C@H]1O

InChIKey:

                        RRGFNINTSUEEEO-JGTSUKPGSA-N
                        
                    

InChI:

InChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16?,18-,20-,21+,22-,23-,24-,25-,26+,27+,28+/m1/s1

Calculated Properties

ALogP:

4.119 lipophilicity

TPSA:

94.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8214 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004502

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Serrulatane and Biflorane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD9885

Biological Activity Data

No bioactivity data available for this compound.

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