Pectolinarin - Compound Card

Pectolinarin

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Pectolinarin

Family: Plantae - Scrophulariaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavone Glycoside

Canonical Smiles	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
InChI	InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
InChIKey	DUXQKCCELUKXOE-CBBZIXHGSA-N
Formula	C₂₉H₃₄O₁₅
HBA	15
HBD	7
MW	622.58
Rotatable Bonds	8
TPSA	227.2
LogP	-0.79
Number Rings	5
Number Aromatic Rings	3
Heavy Atom Count	44
Formal Charge	0
Fraction CSP3	0.48
Exact Mass	622.19
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Linaria reflexa	Plantaginaceae	Plantae	1070263
2	Linaria scariosa	Scrophulariaceae	Plantae	1930290

Showing of synonyms

Ahmed-Chaouch M, Cheriet T, et al. (2021). Chemical composition, in vitro antioxidant, anticholinesterase and antibacterial activities of Linaria scariosa Desf. Natural product research, 2021, 35(10), 1722-1726. [View] [PubMed]
Cheriet T, Hanfer M, et al. (2017). Glycosyl flavonoid profile, in vivo antidiabetic and in vitro antioxidant properties of Linaria reflexa Desf. Natural product research, 2017, 31(17), 2042-2048. [View] [PubMed]

Pubchem: 168849

Cas: 28978-02-1

Gnps: CCMSLIB00005771826

Zinc: ZINC000049823152

Chebi: 156327

Nmrshiftdb2: 60079207

Metabolights: MTBLC156327

Chembl: CHEMBL445978

Bindingdb: 50046953

CPRiL: 75632

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)oc(cc4=O)-c5ccccc5

Level: 3

Mol. Weight: 622.58 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)occc4=O

Level: 2

Mol. Weight: 622.58 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 622.58 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 622.58 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 622.58 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 622.58 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 622.58 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 622.58 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 622.58 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.54
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.08
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 14.98

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.93
Plasma Protein Binding: 76.73
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 5.93
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 387.7
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 0.64
Log(P): 0.52
Log S: -4.6
Log(Vapor Pressure): -15.03
Melting Point: 194.36
pKa Acid: 4.59
pKa Basic: 3.32

No predicted protein targets found for this compound.