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Integracide K
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
Canonical Smiles | [Na]OS(=O)(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2[C@@H](O)[C@H](OC(=O)C)[C@]2(C1=CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C |
---|---|
InChI | InChI=1S/C32H50O7S.Na/c1-18(2)19(3)10-11-20(4)23-13-14-24-22-12-15-25-30(6,7)26(39-40(35,36)37)16-17-31(25,8)27(22)28(34)29(32(23,24)9)38-21(5)33;/h14,18,20,23,25-26,28-29,34H,3,10-13,15-17H2,1-2,4-9H3,(H,35,36,37);/q;+1/p-1/t20-,23-,25+,26+,28-,29+,31+,32-;/m1./s1 |
InChIKey | NNJIVULOLWXOBF-BKHPYNMUSA-M |
Formula | C32H49NaO7S |
HBA | 7 |
HBD | 1 |
MW | 600.79 |
Rotatable Bonds | 9 |
TPSA | 99.13 |
LogP | 6.14 |
Number Rings | 4 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 41 |
Formal Charge | 0 |
Fraction CSP3 | 0.78 |
Exact Mass | 600.31 |
Number of Lipinski Rule Violations | 2 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Desmodium uncinatum | Leguminosae/Fabaceae | Plantae | 225101 |
Showing of synonyms
Integracide K
- Tsafack BT, Ponou BK, et al. (2017). Integracide K: A New Tetracyclic Triterpenoid from Desmodium uncinatum (Jacq.) DC. (Fabaceae. Natural Product Sciences 2017, 23(2), 113-118. [View]
No compound-protein relationship available.
SMILES: C1CCC(C=12)CCC3=C2CCC4C3CCCC4
Level: 0
Mol. Weight: 600.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.29
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.930
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.020
- Plasma Protein Binding
- 71.91
- 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
- Non-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
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.590
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.460
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.170
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 9.340
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -2761.040
- Rat (Acute)
- 2.070
- Rat (Chronic Oral)
- 1.380
- Fathead Minnow
- 12.700
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 433.670
- Hydration Free Energy
- -2.930
- Log(D) at pH=7.4
- 3.950
- Log(P)
- 6.75
- Log S
- -6.01
- Log(Vapor Pressure)
- -7.88
- Melting Point
- 157.68
- pKa Acid
- 6.03
- pKa Basic
- 8.01
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8077 |
Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8004 |
Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 3 | 0.7801 |
Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 3 | 0.7639 |
Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 3 | 0.7436 |
17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7335 |