Connatusin A - Compound Card

Connatusin A

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Connatusin A

Structure
Zoomed Structure
  • Family: Fungi - Polyporaceae
  • Kingdom: Fungi
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles OC1=C(C)[C@@]2([C@@](C1=O)(O)C[C@@H]1[C@H]2[C@@H](O)C(C1)(C)C)C
InChI InChI=1S/C15H22O4/c1-7-10(16)12(18)15(19)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11,16-17,19H,5-6H2,1-4H3/t8-,9+,11-,14+,15-/m1/s1
InChIKey BDEAXAAAVNORJQ-PZYGVSLXSA-N
Formula C15H22O4
HBA 4
HBD 3
MW 266.34
Rotatable Bonds 0
TPSA 77.76
LogP 1.57
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: 11666160
Nmrshiftdb2: 70050597

No compound-protein relationship available.

Structure

SMILES: C1=CC(=O)C(C12)CC3C2CCC3

Level: 0

Mol. Weight: 266.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.62
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.400
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.27

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.490
Plasma Protein Binding
56.96
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
5.600
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.030
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.550
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.420
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
-0.180
Rat (Acute)
2.490
Rat (Chronic Oral)
2.120
Fathead Minnow
3.810
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
336.570
Hydration Free Energy
-10.580
Log(D) at pH=7.4
1.210
Log(P)
1.86
Log S
-1.93
Log(Vapor Pressure)
-6.6
Melting Point
192.68
pKa Acid
5.87
pKa Basic
5.03
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8714
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.8583
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7472
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7020

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