SCS-C002990

depressin

Pathway: Terpenoids Superclass: Diterpenoids Class: Casbane diterpenoids

Chemical Structure

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Source Information

Sinularia depressa (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia depressa

Hainan Island

DOI: 10.1021/np900484k · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.5 Da

Threshold ≤ 500

ALogP

5.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O

Molecular Weight:

286.4590 Da

SMILES:

C/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C

InChIKey:

                        UJRRNBNNVPPTBX-ZSTRBXKSSA-N
                        
                    

InChI:

InChI=1S/C20H30O/c1-14-7-6-8-15(2)10-12-19(21)16(3)13-18-17(11-9-14)20(18,4)5/h7,10,13,17-18H,6,8-9,11-12H2,1-5H3/b14-7+,15-10+,16-13+/t17-,18+/m0/s1

Calculated Properties

ALogP:

5.631 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002990

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Casbane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20368

Biological Activity Data

No bioactivity data available for this compound.

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