SCS-C005771

klymollin O

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

524.7 Da

Threshold ≤ 500

ALogP

3.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O9

Molecular Weight:

524.6510 Da

SMILES:

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

InChIKey:

                        DTUDIIINYUDZEQ-GUBLYABASA-N
                        
                    

InChI:

InChI=1S/C28H44O9/c1-9-10-20(31)37-28(8)12-11-19(34-16(5)29)27(7,33)13-18-22-15(4)25(35-17(6)30)24(32)21(14(2)3)23(22)26(28)36-18/h14,18-19,21-26,32-33H,4,9-13H2,1-3,5-8H3/t18-,19+,21-,22-,23-,24+,25-,26-,27+,28-/m1/s1

Calculated Properties

ALogP:

3.089 lipophilicity

TPSA:

128.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8214 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005771

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: CMNPD24119

Biological Activity Data

No bioactivity data available for this compound.

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