7-O-methylvitexin - Compound Card

7-O-methylvitexin

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7-O-methylvitexin

Structure
Zoomed Structure
  • Family: Plantae - Ochnaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavone Glycoside
Canonical Smiles OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI InChI=1S/C22H22O10/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)17(14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-24,26-29H,8H2,1H3/t15?,18-,19-,20?,22-/m0/s1
InChIKey HHPLIFSIFJSIBY-UHJXJGFFSA-N
Formula C22H22O10
HBA 10
HBD 6
MW 446.41
Rotatable Bonds 4
TPSA 170.05
LogP 0.39
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.32
Exact Mass 446.12
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Rhabdophyllum arnoldianum Ochnaceae Plantae 1501067

Showing of synonyms

  • Mbing JN, Missi MB, et al. (2014). New flavonoids C-glycosides from Rhabdophyllum arnoldianum.. Natural product research,2014, 28(8), 539-544. [View] [PubMed]
Pubchem: 44258317
Nmrshiftdb2: 60023009

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1c(ccc2)c(c23)oc(cc3=O)-c4ccccc4

Level: 2

Mol. Weight: 446.41 g/mol

Structure

SMILES: O=c1ccoc(c12)c(ccc2)C3CCCCO3

Level: 1

Mol. Weight: 446.41 g/mol

Structure

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

Level: 1

Mol. Weight: 446.41 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 446.41 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 446.41 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 446.41 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.56
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.27
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
0.44

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.96
Plasma Protein Binding
75.52
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
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
11.68
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.87
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.99
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.69
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-79.17
Rat (Acute)
2.44
Rat (Chronic Oral)
3.95
Fathead Minnow
4.05
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
591.13
Hydration Free Energy
-4.57
Log(D) at pH=7.4
1.15
Log(P)
0.99
Log S
-4.71
Log(Vapor Pressure)
-11.54
Melting Point
207.26
pKa Acid
5.77
pKa Basic
6.13
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.9392
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.9168
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.8972
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8409
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8215
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7876
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7814
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7637
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 3 0.7610
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7594
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7514
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7474
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7467
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7410
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7383
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7365
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7325
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7320
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7316
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7299
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7260
Methyltransferase D0VX01 D0VX01_WSLV Wesselsbron virus 4 0.7230
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7181
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7175
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7163
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7143
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7124
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7096
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7086
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.7083
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.7071
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7037
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7019

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