Connatusin B - Compound Card

Connatusin B

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Connatusin B

Structure
Zoomed Structure
  • Family: Fungi - Polyporaceae
  • Kingdom: Fungi
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles OC[C@]1(O)C(=O)C=C2[C@]1(C)[C@H]1[C@@H](C2)CC([C@@H]1O)(C)C
InChI InChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3/t8-,11-,12+,14+,15-/m0/s1
InChIKey BWDRVAKXNVFADI-VOUTZNEASA-N
Formula C15H22O4
HBA 4
HBD 3
MW 266.34
Rotatable Bonds 1
TPSA 77.76
LogP 0.65
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 266.15
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Lentinus fasciatus Polyporaceae Fungi 580083

Showing of synonyms

  • Helaly S, Richter C, et al. (2016). Lentinulactam, a hirsutane sesquiterpene with an unprecedented lactam modification. Tetrahedron Letters, 2016, 57(52), 5911-5913. [View]
Pubchem: 11521835
Nmrshiftdb2: 70050594

No compound-protein relationship available.

Structure

SMILES: C1C(=O)CC(C=12)C3C(C2)CCC3

Level: 0

Mol. Weight: 266.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.73
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.35
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.54

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.51
Plasma Protein Binding
51.47
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
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.97
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.94
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.47
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.69
Micronucleos
Safe
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
-0.4
Rat (Acute)
2.35
Rat (Chronic Oral)
2.26
Fathead Minnow
3.55
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
359.76
Hydration Free Energy
-11.65
Log(D) at pH=7.4
1.15
Log(P)
0.89
Log S
-1.86
Log(Vapor Pressure)
-7.5
Melting Point
191.45
pKa Acid
7.39
pKa Basic
7.04
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8665
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8430
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7526
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7460
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7401
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7030

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