SCS-C001813

ximaoornatin A

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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Source Information

Sinularia ornata (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia ornata

Ximao Island

DOI: 10.3390/md20030218 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.6 Da

Threshold ≤ 500

ALogP

2.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H38O6

Molecular Weight:

422.5620 Da

SMILES:

C=C1C[C@H]2O[C@H]3[C@@H]([C@H]1[C@@H]1O[C@H](CC[C@@]3(C)OC(=O)CCC)[C@@](C)(O)[C@H]1O)[C@H]2C(C)C

InChIKey:

                        NBNUYUZKOZCSFH-MYBYSEOTSA-N
                        
                    

InChI:

InChI=1S/C24H38O6/c1-7-8-16(25)30-23(5)10-9-15-24(6,27)21(26)20(29-15)18-13(4)11-14-17(12(2)3)19(18)22(23)28-14/h12,14-15,17-22,26-27H,4,7-11H2,1-3,5-6H3/t14-,15-,17+,18+,19-,20+,21+,22+,23-,24-/m1/s1

Calculated Properties

ALogP:

2.993 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001813

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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