Hyperevoline - Compound Card

Hyperevoline

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Hyperevoline

Structure
Zoomed Structure
  • Family: Plantae - Hypericaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles c12c3c(c(c(c1O[C@@H]1[C@H]([C@H]2CC(O3)(C)C)C(Oc2c1c(c(c(c2C(=O)C(C)C)O)C)O)(C)C)C)O)C(=O)C(C)C
InChI InChI=1S/C32H40O8/c1-12(2)22(33)18-24(35)14(5)25(36)20-29(18)40-32(9,10)21-16-11-31(7,8)39-28-17(16)27(38-30(20)21)15(6)26(37)19(28)23(34)13(3)4/h12-13,16,21,30,35-37H,11H2,1-10H3/t16-,21-,30-/m0/s1
InChIKey PLNBMKZYMKURDY-BTBVLFQHSA-N
Formula C32H40O8
HBA 8
HBD 3
MW 552.66
Rotatable Bonds 4
TPSA 122.52
LogP 6.66
Number Rings 5
Number Aromatic Rings 2
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.56
Exact Mass 552.27
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Hypericum peplidifolium Hypericaceae Plantae 1321341

Showing of synonyms

  • Fobofou SA, Harmon CR, et al. (2016). Prenylated phenyl polyketides and acylphloroglucinols from Hypericum peplidifolium.. Phytochemistry,2016, 124, 108-113. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c12c3cccc1OCCC2C4C(O3)c5c(OC4)cccc5

Level: 0

Mol. Weight: 552.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.11
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.74
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.14

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.2
Plasma Protein Binding
106.55
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
13.31
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.03
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.32
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
7.61
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
Toxic
T. Pyriformis
-1799.17
Rat (Acute)
2.74
Rat (Chronic Oral)
2.67
Fathead Minnow
11.33
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
489.57
Hydration Free Energy
-2.97
Log(D) at pH=7.4
5.21
Log(P)
8.3
Log S
-7.14
Log(Vapor Pressure)
-8.49
Melting Point
230.7
pKa Acid
7.18
pKa Basic
4.02
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8103
Multidrug-efflux transporter 1 regulator P39075 BMRR_BACSU Bacillus subtilis 3 0.7873
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7799
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.7570
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 4 0.7404
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7383
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7377
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7206
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7143
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7106
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7105

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