SCS-C003930

popolohuanone H

Pathway: Terpenoids Superclass: Sesquiterpenoids | Diterpenoids Class: Colensane and Clerodane diterpenoids | Drimane sesquiterpenoids

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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

Dactylospongia elegans (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Dactylospongia Species Dactylospongia elegans

Xisha Islands

DOI: 10.1002/cbdv.201800078 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

623.9 Da

Threshold ≤ 500

ALogP

10.30

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:

C42H57NO3

Molecular Weight:

623.9220 Da

SMILES:

C=C1CCC[C@H]2[C@](C)(Cc3cc(NC4=CC(=O)C(C[C@]5(C)[C@@H](C)CC[C@]6(C)C(C)=CCC[C@@H]56)=CC4=O)ccc3O)[C@@H](C)CC[C@]12C

InChIKey:

                        ASGUPGNXUILQSD-MSDOHMIRSA-N
                        
                    

InChI:

InChI=1S/C42H57NO3/c1-26-11-9-13-37-39(26,5)19-17-28(3)41(37,7)24-30-21-32(15-16-34(30)44)43-33-23-35(45)31(22-36(33)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-38(40)42/h12,15-16,21-23,28-29,37-38,43-44H,1,9-11,13-14,17-20,24-25H2,2-8H3/t28-,29-,37+,38+,39+,40+,41+,42+/m0/s1

Calculated Properties

ALogP:

10.296 lipophilicity

TPSA:

66.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003930

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids Diterpenoids

NPClassifier Class:

Colensane and Clerodane diterpenoids Drimane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31188

Biological Activity Data

No bioactivity data available for this compound.

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