SCS-C004252

(-)-muriceidone A

Pathway: Terpenoids Superclass: Diterpenoids Class: Secoabietane 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

Muriceides collaris (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Muriceides Species Muriceides collaris

Weizhou Island

DOI: 10.1038/s41598-017-08100-z · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.6 Da

Threshold ≤ 500

ALogP

5.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H34O4

Molecular Weight:

458.5980 Da

SMILES:

CC1=CC(=O)[C@]2([C@@H]3C(=O)c4c(cc(C(C)C)c(C=O)c4C)[C@@]3(C)O)C(C)=CC=C(C(C)C)C=C12

InChIKey:

                        XCVPGCKCIJONMH-OCBJUFRSSA-N
                        
                    

InChI:

InChI=1S/C30H34O4/c1-15(2)20-10-9-18(6)30(23(12-20)17(5)11-25(30)32)28-27(33)26-19(7)22(14-31)21(16(3)4)13-24(26)29(28,8)34/h9-16,28,34H,1-8H3/t28-,29-,30+/m1/s1

Calculated Properties

ALogP:

5.935 lipophilicity

TPSA:

71.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.4333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004252

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Secoabietane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29625

Biological Activity Data

No bioactivity data available for this compound.

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