Resinone - Compound Card

Resinone

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Resinone

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
InChI InChI=1S/C30H48O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey SOKRNBGSNZXYIO-GEWJJWOZSA-N
Formula C30H48O2
HBA 2
HBD 1
MW 440.71
Rotatable Bonds 1
TPSA 37.3
LogP 7.2
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 440.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Drypetes gerrardii Euphorbiaceae Plantae 992685

Showing of synonyms

  • Ng’ang’a MM, Chhabra S, et al. (2008). Chemical constituents from the leaves of Drypetes gerrardii. Biochemical Systematics and Ecology,2008,36,320-322. [View] [PubMed]
Pubchem: 101316848
Nmrshiftdb2: 60066253
CPRiL: 452345
Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(=O)C5

Level: 0

Mol. Weight: 440.71 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.78
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.51
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.21

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.9
Plasma Protein Binding
89.96
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.96
Organic Cation Transporter 2
Non-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)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.28
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.89
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-62.15
Rat (Acute)
1.96
Rat (Chronic Oral)
1.3
Fathead Minnow
3.92
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
458.28
Hydration Free Energy
-3.23
Log(D) at pH=7.4
6.7
Log(P)
6.91
Log S
-6.35
Log(Vapor Pressure)
-8.58
Melting Point
216.53
pKa Acid
11.54
pKa Basic
7.4
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7881
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7881
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7863
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7863
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7855
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7855
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7604
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7604
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7512
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7512
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7251
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7251
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7020
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7020

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