SCS-C005777

klymollin P

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane 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.

Download: SDF SMILES

Source Information

Klyxum molle (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum molle

Penghu Islands

DOI: 10.1021/np400372v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

482.6 Da

Threshold ≤ 500

ALogP

2.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H42O8

Molecular Weight:

482.6140 Da

SMILES:

C=C1[C@H]2[C@@H]([C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]1O)[C@H]1O[C@@H]2C[C@](C)(O)[C@@H](O)CC[C@@]1(C)OC(=O)CCC

InChIKey:

                        QMGXMNOTQRBWAE-WOPKHISJSA-N
                        
                    

InChI:

InChI=1S/C26H42O8/c1-8-9-18(29)34-26(7)11-10-17(28)25(6,31)12-16-20-14(4)22(30)23(32-15(5)27)19(13(2)3)21(20)24(26)33-16/h13,16-17,19-24,28,30-31H,4,8-12H2,1-3,5-7H3/t16-,17+,19-,20-,21-,22-,23+,24-,25+,26-/m1/s1

Calculated Properties

ALogP:

2.519 lipophilicity

TPSA:

122.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8462 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005777

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 CMNPD: CMNPD24120

Biological Activity Data

No bioactivity data available for this compound.

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