Integracide K - Compound Card

Integracide K

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Integracide K

Structure
Zoomed Structure
  • 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

  • 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.

Structure

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

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