SCS-C005625

drimentine I

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane sesquiterpenoids

Chemical Structure

Loading 3D structure...

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

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Guangdong coast

Drug-likeness (Lipinski Ro5)

Molecular Weight

503.7 Da

Threshold ≤ 500

ALogP

5.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C32H45N3O2

Molecular Weight:

503.7310 Da

SMILES:

CC(C)[C@H]1C(=O)N2[C@@H]3N4c5ccccc5[C@]3(C[C@@H]3[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]34C)C[C@H]2C(=O)N1C

InChIKey:

                        GNZPUCIBCDUMAK-SHIDEGHRSA-N
                        
                    

InChI:

InChI=1S/C32H45N3O2/c1-19(2)25-27(37)34-22(26(36)33(25)7)17-32-18-24-30(5)15-10-14-29(3,4)23(30)13-16-31(24,6)35(28(32)34)21-12-9-8-11-20(21)32/h8-9,11-12,19,22-25,28H,10,13-18H2,1-7H3/t22-,23-,24+,25-,28+,30-,31+,32+/m0/s1

Calculated Properties

ALogP:

5.573 lipophilicity

TPSA:

43.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (1 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005625

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27188

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds