Mithnin
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Biflavonoid
| Canonical Smiles | Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1C1C(Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O)O)O |
|---|---|
| InChI | InChI=1S/C60H42O20/c61-29-9-1-25(2-10-29)55-49(51(71)45-37(67)17-31(63)21-41(45)77-55)50-52(72)46-38(68)18-32(64)22-42(46)78-56(50)26-5-13-35(14-6-26)75-60-54(74)48-40(70)20-34(66)24-44(48)80-58(60)28-7-15-36(16-8-28)76-59-53(73)47-39(69)19-33(65)23-43(47)79-57(59)27-3-11-30(62)12-4-27/h1-24,49-50,55-70H |
| InChIKey | KHGGPSSWTUKVQU-UHFFFAOYSA-N |
| Formula | C60H42O20 |
| HBA | 20 |
| HBD | 10 |
| MW | 1082.98 |
| Rotatable Bonds | 9 |
| TPSA | 325.96 |
| LogP | 8.84 |
| Number Rings | 12 |
| Number Aromatic Rings | 8 |
| Heavy Atom Count | 80 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.13 |
| Exact Mass | 1082.23 |
| Number of Lipinski Rule Violations | 4 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thymelaea hirsuta | Thymelaeaceae | Plantae | 69845 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)C(Oc(c45)cccc5)c6ccc(cc6)OC(C7=O)C(Oc(c78)cccc8)c9ccc(cc9)OC(C1=O)C(c2ccccc2)Oc(c12)cccc2
Level: 7
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCC(C2=O)C(C3=O)C(Oc(c34)cccc4)c5ccc(cc5)OC(C6=O)C(Oc(c67)cccc7)c8ccc(cc8)OC(C9=O)C(c1ccccc1)Oc(c19)cccc1
Level: 6
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)C(Oc(c45)cccc5)c6ccc(cc6)OC(C7=O)C(Oc(c78)cccc8)c9ccc(cc9)OC(C1=O)COc(c12)cccc2
Level: 6
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCC(C2=O)C(C3=O)C(Oc(c34)cccc4)c5ccc(cc5)OC(C6=O)C(Oc(c67)cccc7)c8ccc(cc8)OC(C9=O)COc(c19)cccc1
Level: 5
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(CC2=O)c3ccc(cc3)OC(C4=O)C(Oc(c45)cccc5)c6ccc(cc6)OC(C7=O)C(c8ccccc8)Oc(c79)cccc9
Level: 5
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)C(Oc(c45)cccc5)c6ccc(cc6)OC(C7=O)C(c8ccccc8)Oc(c79)cccc9
Level: 5
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(CC2=O)c3ccc(cc3)OC(C4=O)C(Oc(c45)cccc5)c6ccc(cc6)OC(C7=O)COc(c78)cccc8
Level: 4
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCC(C2=O)C(C3=O)C(Oc(c34)cccc4)c5ccc(cc5)OC(C6=O)C(c7ccccc7)Oc(c68)cccc8
Level: 4
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)C(Oc(c45)cccc5)c6ccc(cc6)OC(C7=O)COc(c78)cccc8
Level: 4
Mol. Weight: 1082.98 g/mol
SMILES: c1ccccc1OC(C2=O)C(Oc(c23)cccc3)c4ccc(cc4)OC(C5=O)C(c6ccccc6)Oc(c57)cccc7
Level: 4
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCC(C2=O)C(C3=O)C(Oc(c34)cccc4)c5ccc(cc5)OC(C6=O)COc(c67)cccc7
Level: 3
Mol. Weight: 1082.98 g/mol
SMILES: c1ccccc1OC(C2=O)C(Oc(c23)cccc3)c4ccc(cc4)OC(C5=O)COc(c56)cccc6
Level: 3
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)Oc(cc4)ccc4C(CC5=O)Oc(c56)cccc6
Level: 3
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)C(c5ccccc5)Oc(c46)cccc6
Level: 3
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCC(C2=O)Oc(cc3)ccc3C(CC4=O)Oc(c45)cccc5
Level: 2
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)COc(c45)cccc5
Level: 2
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)Oc4ccccc4
Level: 2
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCC(C2=O)C(C3=O)COc(c34)cccc4
Level: 1
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCC(C2=O)Oc3ccccc3
Level: 1
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OC(CC2=O)c3ccccc3
Level: 1
Mol. Weight: 1082.98 g/mol
SMILES: c1cccc(c12)OCCC2=O
Level: 0
Mol. Weight: 1082.98 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 1082.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.81
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 14054579.680
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1836771016.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.420
- Plasma Protein Binding
- 88.12
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 8.860
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -42719133.500
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -18.860
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -3333651077284.990
- Rat (Acute)
- 2.290
- Rat (Chronic Oral)
- 7149.630
- Fathead Minnow
- 4208023796.700
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 374943329347.380
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -208413.030
- Log(P)
- -14.91
- Log S
- -9.86
- Log(Vapor Pressure)
- -12346695698.04
- Melting Point
- -1130.22
- pKa Acid
- -89965089.41
- pKa Basic
- -723725.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional regulator TtgR | Q9AIU0 | TTGR_PSEPT | Pseudomonas putida | 3 | 0.9243 |
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.9179 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8999 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8957 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8851 |
| Carbonyl reductase [NADPH] 1 | P16152 | CBR1_HUMAN | Homo sapiens | 3 | 0.8833 |
| Peroxisome proliferator-activated receptor gamma | P37231 | PPARG_HUMAN | Homo sapiens | 3 | 0.8761 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8728 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.8631 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8589 |
| Tyrosine-protein kinase JAK3 | P52333 | JAK3_HUMAN | Homo sapiens | 3 | 0.8565 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 4 | 0.8556 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.8521 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8372 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.8344 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8327 |
| Major strawberry allergen Fra a 1-3 | D0E0C7 | FRA13_FRAAN | Fragaria ananassa | 4 | 0.8257 |
| Cytochrome P450 1A1 | P04798 | CP1A1_HUMAN | Homo sapiens | 3 | 0.8236 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.8213 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8033 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8022 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.8016 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 4 | 0.8003 |
| Mitogen-activated protein kinase 14 | Q16539 | MK14_HUMAN | Homo sapiens | 4 | 0.7960 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 4 | 0.7911 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7783 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7731 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7730 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7725 |
| Nodulin-13 | P93330 | NOD13_MEDTR | Medicago truncatula | 3 | 0.7675 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7672 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.7655 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7646 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 4 | 0.7642 |
| Leucoanthocyanidin dioxygenase | Q96323 | LDOX_ARATH | Arabidopsis thaliana | 4 | 0.7609 |
| Hematopoietic prostaglandin D synthase | O60760 | HPGDS_HUMAN | Homo sapiens | 3 | 0.7597 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7592 |
| Leucoanthocyanidin dioxygenase | Q96323 | LDOX_ARATH | Arabidopsis thaliana | 4 | 0.7575 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 4 | 0.7542 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7529 |
| Leucoanthocyanidin dioxygenase | Q96323 | LDOX_ARATH | Arabidopsis thaliana | 4 | 0.7513 |
| 17beta-hydroxysteroid dehydrogenase | O93874 | O93874_COCLU | Cochliobolus lunatus | 3 | 0.7485 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7481 |
| Mitogen-activated protein kinase 1 | P28482 | MK01_HUMAN | Homo sapiens | 3 | 0.7477 |
| Protein S100-A13 | Q99584 | S10AD_HUMAN | Homo sapiens | 3 | 0.7463 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7450 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7431 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7318 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7296 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7292 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7248 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7220 |
| IOMT 3 | Q06YR3 | Q06YR3_MEDTR | Medicago truncatula | 4 | 0.7167 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | Q15119 | PDK2_HUMAN | Homo sapiens | 3 | 0.7160 |
| C-1-tetrahydrofolate synthase, cytoplasmic | P11586 | C1TC_HUMAN | Homo sapiens | 3 | 0.7135 |
| Isoleucine--tRNA ligase | P56690 | SYI_THET8 | Thermus thermophilus | 3 | 0.7120 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7116 |
| Glucose-1-phosphate thymidylyltransferase | Q9HU22 | Q9HU22_PSEAE | Pseudomonas aeruginosa | 3 | 0.7111 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7109 |
| Casein kinase II subunit alpha | P68400 | CSK21_HUMAN | Homo sapiens | 4 | 0.7085 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7068 |
| Dihydrofolate reductase | P0ABQ4 | DYR_ECOLI | Escherichia coli | 4 | 0.7056 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7053 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7053 |
| Bromodomain-containing protein 9 | Q9H8M2 | BRD9_HUMAN | Homo sapiens | 3 | 0.7046 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7022 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 3 | 0.7012 |