SCS-C003239

tagalon B

Pathway: Terpenoids Superclass: Diterpenoids Class: Norpimarane and Norisopimarane diterpenoids | Pimarane and Isopimarane diterpenoids

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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.

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Source Information

Ceriops tagal (NA)

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

Hainan Island

DOI: 10.1016/j.fitote.2017.09.019 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

292.5 Da

Threshold ≤ 500

ALogP

3.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H32O2

Molecular Weight:

292.4630 Da

SMILES:

C[C@]1(CO)C=C2CC[C@H]3[C@@](C)(CO)CCC[C@]3(C)[C@H]2CC1

InChIKey:

                        KYABQZHEURHDDJ-NTZUZEMLSA-N
                        
                    

InChI:

InChI=1S/C19H32O2/c1-17(12-20)10-7-15-14(11-17)5-6-16-18(2,13-21)8-4-9-19(15,16)3/h11,15-16,20-21H,4-10,12-13H2,1-3H3/t15-,16-,17+,18+,19+/m0/s1

Calculated Properties

ALogP:

3.920 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8947 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003239

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norpimarane and Norisopimarane diterpenoids Pimarane and Isopimarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31525

Biological Activity Data

No bioactivity data available for this compound.

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