Premnadimer A
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Lignan
- Subclass: Tetrahydrofurofuran Lignan
| Canonical Smiles | O[C@H]1O[C@H]([C@@]2(C1[C@H](OC2)c1ccc2c(c1)OCO2)O[C@]12CO[C@H](C2[C@H](O[C@H]1c1ccc2c(c1)OCO2)O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 |
|---|---|
| InChI | InChI=1S/C40H34O15/c41-37-31-33(19-1-5-23-27(9-19)49-15-45-23)43-13-39(31,35(53-37)21-3-7-25-29(11-21)51-17-47-25)55-40-14-44-34(20-2-6-24-28(10-20)50-16-46-24)32(40)38(42)54-36(40)22-4-8-26-30(12-22)52-18-48-26/h1-12,31-38,41-42H,13-18H2/t31?,32?,33-,34+,35-,36-,37-,38-,39-,40+/m0/s1 |
| InChIKey | LDKXBCDZZRPIJU-BBLMFDJXSA-N |
| Formula | C40H34O15 |
| HBA | 15 |
| HBD | 2 |
| MW | 754.7 |
| Rotatable Bonds | 6 |
| TPSA | 160.45 |
| LogP | 4.35 |
| Number Rings | 12 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.4 |
| Exact Mass | 754.19 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Premna odorata | Lamiaceae | Plantae | 1037421 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1COc(c12)ccc(c2)C3OCC(C(OC4)c(c5)ccc(c56)OCO6)C34OC78C(C(OC8)c(c9)ccc(c19)OCO1)COC7c(c1)ccc(c12)OCO2
Level: 5
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(C(OC4)c(c5)ccc(c56)OCO6)C34OC78C(COC8)COC7c(c9)ccc(c19)OCO1
Level: 4
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(C(OC4)c(c5)ccc(c56)OCO6)C34OC78C(COC8)C(OC7)c(c9)ccc(c19)OCO1
Level: 4
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(COC4)C34OC56C(COC6)COC5c(c7)ccc(c78)OCO8
Level: 3
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(COC4)C34OC56C(COC6)C(OC5)c(c7)ccc(c78)OCO8
Level: 3
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(C34OC56C(COC5)COC6)C(OC4)c(c7)ccc(c78)OCO8
Level: 3
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C(OC3)C(COC4)C34OC56C(COC6)C(OC5)c(c7)ccc(c78)OCO8
Level: 3
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(COC4)C34OC56C(COC5)COC6
Level: 2
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C(OC3)C(COC4)C34OC56C(COC5)COC6
Level: 2
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(C34)C(OC4)c(c5)ccc(c56)OCO6
Level: 2
Mol. Weight: 754.7 g/mol
SMILES: C1OCC(COC2)C12OC34C(COC3)COC4
Level: 1
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)ccc(c2)C3OCC(C34)COC4
Level: 1
Mol. Weight: 754.7 g/mol
SMILES: O1COc(c12)cccc2
Level: 0
Mol. Weight: 754.7 g/mol
SMILES: C1OCC(C12)COC2
Level: 0
Mol. Weight: 754.7 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.16
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 304.3
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 40396.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.16
- Plasma Protein Binding
- 83.19
- 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
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 11.96
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -941.72
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.52
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.93
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -73318981.71
- Rat (Acute)
- 2.79
- Rat (Chronic Oral)
- 2.13
- Fathead Minnow
- 92555.99
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 8242264.69
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.79
- Log(P)
- 5.01
- Log S
- -4.87
- Log(Vapor Pressure)
- -271344.2
- Melting Point
- 198.53
- pKa Acid
- -1924.39
- pKa Basic
- -7.93
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.9387 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.9076 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.8868 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.8664 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.8564 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8377 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.8311 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 4 | 0.7936 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 3 | 0.7911 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7891 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7713 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7641 |
| Carnitine O-palmitoyltransferase 2, mitochondrial | P18886 | CPT2_RAT | Rattus norvegicus | 3 | 0.7633 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7552 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.7516 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.7488 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | P22736 | NR4A1_HUMAN | Homo sapiens | 3 | 0.7480 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7469 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7457 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7427 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7348 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 4 | 0.7299 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7292 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7261 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7238 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 2 | 0.7207 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7166 |
| Tryptase alpha/beta-1 | Q15661 | TRYB1_HUMAN | Homo sapiens | 3 | 0.7107 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7104 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.7064 |
| Focal adhesion kinase 1 | Q05397 | FAK1_HUMAN | Homo sapiens | 2 | 0.7043 |