Intermedeol - Compound Card

Intermedeol

Select a section from the left sidebar

Intermedeol

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles CC(=C)[C@@H]1CC[C@]2([C@H](C1)[C@@](C)(O)CCC2)C
InChI InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m1/s1
InChIKey DPQYOKVMVCQHMY-QPSCCSFWSA-N
Formula C15H26O
HBA 1
HBD 1
MW 222.37
Rotatable Bonds 1
TPSA 20.23
LogP 3.92
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 222.2
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Mkilua fragrans Annonaceae Plantae 49754

Showing of synonyms

  • Baraza LD, Nkunya MH, et al. (2006). C18 tetraynoic fatty acids and essential oil composition of Mkilua fragrans. Natural Product Research,2006,20(2),187-193. [View] [PubMed]
Pubchem: 15560333
Nmrshiftdb2: 60029911

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C12)CCCC2

Level: 0

Mol. Weight: 222.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.62
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.16
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.76

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.49
Plasma Protein Binding
56.67
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
14.96
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.17
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.07
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.93
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
0.12
Rat (Acute)
1.79
Rat (Chronic Oral)
1.39
Fathead Minnow
3.92
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
281.26
Hydration Free Energy
-2.44
Log(D) at pH=7.4
3.46
Log(P)
4.66
Log S
-4.18
Log(Vapor Pressure)
-2.71
Melting Point
88.72
pKa Acid
12.11
pKa Basic
8.94
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.9066
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.9066
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8527
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8527
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8521
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8521
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7788
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7788
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7781
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7781
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7714
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7714
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7587
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7587
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7551
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7551
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7520
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7520
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7377
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7377
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7374
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7374
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7335
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7335
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7303
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7303
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7300
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7300
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7291
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7291
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7284
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7284
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7281
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7281
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7271
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7271
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7269
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7269
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7247
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7247
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7234
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7234
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7216
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7216
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7089
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7089
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7072
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7072
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7071
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7071
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7045
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7045
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7032
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7032
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7030
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7030
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7027
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7027

Download SDF