SCS-C002687

tagalsin P

Pathway: Terpenoids Superclass: Diterpenoids Class: Erythroxylane diterpenoids

Chemical Structure

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Source Information

Ceriops tagal (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malpighiales Family Rhizophoraceae Genus Ceriops Species Ceriops tagal

Wenchang

DOI: 10.1021/np100484w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

292.4 Da

Threshold ≤ 500

ALogP

3.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H28O3

Molecular Weight:

292.4190 Da

SMILES:

CC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@]12C

InChIKey:

                        HBRFKORKLCCQOQ-IDOKYYSUSA-N
                        
                    

InChI:

InChI=1S/C18H28O3/c1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h12,14,20-21H,5-10H2,1-4H3/t12-,14-,16-,17+,18-/m0/s1

Calculated Properties

ALogP:

3.765 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002687

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Erythroxylane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20631

Biological Activity Data

No bioactivity data available for this compound.

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