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Kraussianin
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | OCC12OC1C1C3OC45OC1(C1C(C2O)(O)C(OC(=O)c2ccccc2)C(C1C(C)CCCCCCC5O)C)C(CC3(O4)C(=C)C)C |
|---|---|
| InChI | InChI=1S/C37H50O10/c1-19(2)33-17-21(4)36-26-29(33)45-37(46-33,47-36)24(39)16-12-7-6-9-13-20(3)25-22(5)28(43-31(40)23-14-10-8-11-15-23)35(42,27(25)36)32(41)34(18-38)30(26)44-34/h8,10-11,14-15,20-22,24-30,32,38-39,41-42H,1,6-7,9,12-13,16-18H2,2-5H3 |
| InChIKey | MIQXWLWKVCOSDG-UHFFFAOYSA-N |
| Formula | C37H50O10 |
| HBA | 10 |
| HBD | 4 |
| MW | 654.8 |
| Rotatable Bonds | 4 |
| TPSA | 147.44 |
| LogP | 3.49 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 654.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gnidia kraussiana | Thymelaeaceae | Plantae | 142746 |
Showing of synonyms
Kraussianin
98716-95-1
NSC363005
KRAUSSIANIN (B678021K218
B678021K218
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,15S)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
Pubchem:
435021
Cas:
98716-95-1
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C2)C3CC(O4)C4C(C(O5)C(O6)CC7)C7(O8)C3C2CCCCCCCCC568
Level: 1
Mol. Weight: 654.8 g/mol
SMILES: C1CC2CC(O3)C3C(C(O4)C(O5)CC6)C6(O7)C2C1CCCCCCCCC457
Level: 0
Mol. Weight: 654.8 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 654.8 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.19
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.21
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 130.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 4.85
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 6.76
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.68
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.13
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 8.12
- Micronucleos
- Toxic
- NR-AhR
- Safe
- 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
- Safe
- T. Pyriformis
- -239967.4
- Rat (Acute)
- 4.87
- Rat (Chronic Oral)
- 3.54
- Fathead Minnow
- 314.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 23619.84
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.83
- Log(P)
- 6.12
- Log S
- -4.6
- Log(Vapor Pressure)
- -767.09
- Melting Point
- 171.85
- pKa Acid
- 3.56
- pKa Basic
- 2.11
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7902 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.7102 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 2 | 0.7028 |