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Thecacorin B
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@]4(C[C@]3(CC[C@@H]2C([C@@H]1O)(C)C)C=C4)C |
|---|---|
| InChI | InChI=1S/C20H32O2/c1-17(2)14-6-8-20-10-9-18(3,12-20)7-5-15(20)19(14,4)11-13(21)16(17)22/h9-10,13-16,21-22H,5-8,11-12H2,1-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1 |
| InChIKey | BNULDRRPCMEFCL-KSYFULEYSA-N |
| Formula | C20H32O2 |
| HBA | 2 |
| HBD | 2 |
| MW | 304.47 |
| Rotatable Bonds | 0 |
| TPSA | 40.46 |
| LogP | 3.92 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 304.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thecacoris batesii | Euphorbiaceae | Plantae | 283109 |
Showing of synonyms
Thecacorin B
- Ngadjui BT, Poumale HMP, et al. (2007). Ent -kaurene and ent -beyerene diterpenoids and other constituents of Thecacoris batesii. Bull. Chem. Soc. Ethiop. 2007, 21(1), 89-94. [View]
No compound-protein relationship available.
SMILES: C1=CC(C2)CCC(C123)C4C(CC3)CCCC4
Level: 0
Mol. Weight: 304.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.66
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.16
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.05
- Plasma Protein Binding
- 65.5
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 18.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.0
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.17
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.7
- Micronucleos
- Safe
- NR-AhR
- Safe
- 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
- Safe
- T. Pyriformis
- -1.62
- Rat (Acute)
- 2.07
- Rat (Chronic Oral)
- 1.82
- Fathead Minnow
- 3.9
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 326.07
- Hydration Free Energy
- -4.04
- Log(D) at pH=7.4
- 4.42
- Log(P)
- 4.47
- Log S
- -4.8
- Log(Vapor Pressure)
- -6.39
- Melting Point
- 193.94
- pKa Acid
- 10.59
- pKa Basic
- 7.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8786 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8387 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8102 |
| Beta-elicitin cryptogein | P15570 | ELIB_PHYCR | Phytophthora cryptogea | 3 | 0.8000 |
| Vitamin D3 receptor | P13053 | VDR_RAT | Rattus norvegicus | 3 | 0.7874 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7853 |
| Retinaldehyde-binding protein 1 | P12271 | RLBP1_HUMAN | Homo sapiens | 4 | 0.7653 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7493 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7463 |
| Vitamin D3 receptor | P13053 | VDR_RAT | Rattus norvegicus | 3 | 0.7291 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7236 |
| Retinol-binding protein 2 | P06768 | RET2_RAT | Rattus norvegicus | 3 | 0.7218 |
| Lanosterol synthase | P48449 | ERG7_HUMAN | Homo sapiens | 3 | 0.7202 |
| Gastrotropin | P51161 | FABP6_HUMAN | Homo sapiens | 3 | 0.7191 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7126 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 3 | 0.7081 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | P05093 | CP17A_HUMAN | Homo sapiens | 3 | 0.7011 |