SCS-C005745

klyflaccisteroid J

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Klyxum flaccidum (NA)

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

Xiaoliuqiu Island

DOI: 10.1016/j.bmcl.2016.05.060 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

444.7 Da

Threshold ≤ 500

ALogP

5.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H48O3

Molecular Weight:

444.7000 Da

SMILES:

CC(C)[C@@H](C)[C@H](C)C[C@@](C)(O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

InChIKey:

                        LZTPUIDWJHDZDF-YDMTVQEISA-N
                        
                    

InChI:

InChI=1S/C29H48O3/c1-17(2)19(4)18(3)15-29(7,32)25-11-10-23-22-9-8-20-14-21(30)12-13-27(20,5)26(22)24(31)16-28(23,25)6/h8,11,17-19,21-24,26,30-32H,9-10,12-16H2,1-7H3/t18-,19-,21+,22+,23+,24-,26-,27+,28+,29-/m1/s1

Calculated Properties

ALogP:

5.886 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005745

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28262

Biological Activity Data

No bioactivity data available for this compound.

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