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Kaempferol (6→8′′) apigenin
- Family: Plantae - Bignoniaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Biflavonoid
Canonical Smiles | Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O |
---|---|
InChI | InChI=1S/C30H18O11/c31-14-5-1-12(2-6-14)20-10-18(35)22-16(33)9-17(34)24(30(22)40-20)23-19(36)11-21-25(26(23)37)27(38)28(39)29(41-21)13-3-7-15(32)8-4-13/h1-11,31-34,36-37,39H |
InChIKey | FNSXTDGVHXJDPX-UHFFFAOYSA-N |
Formula | C30H18O11 |
HBA | 11 |
HBD | 7 |
MW | 554.46 |
Rotatable Bonds | 3 |
TPSA | 202.03 |
LogP | 4.84 |
Number Rings | 6 |
Number Aromatic Rings | 6 |
Heavy Atom Count | 41 |
Formal Charge | 0 |
Fraction CSP3 | 0.0 |
Exact Mass | 554.08 |
Number of Lipinski Rule Violations | 3 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Jacaranda acutifolia | Bignoniaceae | Plantae | 2687262 |
Showing of synonyms
Kaempferol (6→8′′) apigenin
No compound-protein relationship available.
SMILES: c1ccccc1-c(cc2=O)oc(c23)c(ccc3)-c(c4)ccc(c45)oc(cc5=O)-c6ccccc6
Level: 3
Mol. Weight: 554.46 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)c(ccc3)-c(c4)ccc(c45)occc5=O
Level: 2
Mol. Weight: 554.46 g/mol
SMILES: O=c1ccoc(c12)c(ccc2)-c(c3)ccc(c34)oc(cc4=O)-c5ccccc5
Level: 2
Mol. Weight: 554.46 g/mol
SMILES: O=c1ccoc(c12)c(ccc2)-c(c3)ccc(c34)occc4=O
Level: 1
Mol. Weight: 554.46 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 554.46 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 554.46 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 554.46 g/mol
Anticancer
Absorption
- Caco-2 (logPapp)
- -5.98
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.320
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 7.87
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.290
- Plasma Protein Binding
- 95.51
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.710
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.150
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.200
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.920
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Toxic
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -8393.600
- Rat (Acute)
- 2.420
- Rat (Chronic Oral)
- 3.850
- Fathead Minnow
- 23.650
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 595.920
- Hydration Free Energy
- -3.100
- Log(D) at pH=7.4
- 2.810
- Log(P)
- 4.79
- Log S
- -5.78
- Log(Vapor Pressure)
- -9.51
- Melting Point
- 413.42
- pKa Acid
- 12.67
- pKa Basic
- 4.37
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.9622 |
Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.9292 |
Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 4 | 0.8749 |
Death-associated protein kinase 1 | P53355 | DAPK1_HUMAN | Homo sapiens | 4 | 0.8588 |
Metallo-beta-lactamase type 2 | P25910 | BLAB_BACFG | Bacteroides fragilis | 4 | 0.8547 |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | O02697 | PK3CG_PIG | Sus scrofa | 5 | 0.8305 |
Death-associated protein kinase 1 | P53355 | DAPK1_HUMAN | Homo sapiens | 4 | 0.8294 |
Death-associated protein kinase 1 | P53355 | DAPK1_HUMAN | Homo sapiens | 4 | 0.8256 |
Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 3 | 0.8227 |
Death-associated protein kinase 1 | P53355 | DAPK1_HUMAN | Homo sapiens | 4 | 0.8222 |
Gag-Pol polyprotein | P03367 | POL_HV1BR | Human immunodeficiency virus type 1 group M subtype B | 4 | 0.8168 |
Squalene synthase | P37268 | FDFT_HUMAN | Homo sapiens | 3 | 0.8129 |
Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.8099 |
Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.8011 |
Caspase-6 | P55212 | CASP6_HUMAN | Homo sapiens | 3 | 0.7996 |
Valacyclovir hydrolase | Q86WA6 | BPHL_HUMAN | Homo sapiens | 3 | 0.7958 |
Focal adhesion kinase 1 | Q00944 | FAK1_CHICK | Gallus gallus | 4 | 0.7872 |
Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7800 |
Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7781 |
Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 4 | 0.7706 |
Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.7646 |
Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7571 |
Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7517 |
S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 4 | 0.7505 |
Tyrosine-protein kinase Lck | P06239 | LCK_HUMAN | Homo sapiens | 3 | 0.7479 |
Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 3 | 0.7477 |
Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7446 |
Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7420 |
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7345 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7337 |
Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.7325 |
Gag-Pol polyprotein | P04584 | POL_HV2RO | Human immunodeficiency virus type 2 subtype A | 4 | 0.7304 |
Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7267 |
Nucleoprotein | P33469 | NCAP_CVHOC | Human coronavirus OC43 | 3 | 0.7262 |
Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7254 |
Basic phospholipase A2 homolog piratoxin-1 | P58399 | PA2H1_BOTPI | Bothrops pirajai | 4 | 0.7239 |
Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7237 |
Cyclin-dependent kinase 5 | Q00535 | CDK5_HUMAN | Homo sapiens | 5 | 0.7217 |
Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.7199 |
Serine/threonine-protein kinase PLK1 | P53350 | PLK1_HUMAN | Homo sapiens | 3 | 0.7153 |
Peptidyl-prolyl cis-trans isomerase FKBP5 | Q13451 | FKBP5_HUMAN | Homo sapiens | 3 | 0.7120 |
2'-5'-oligoadenylate synthase 1 | P00973 | OAS1_HUMAN | Homo sapiens | 2 | 0.7094 |
Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7091 |