8alpha,11-elemdiol - Compound Card

8alpha,11-elemdiol

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8alpha,11-elemdiol

Structure
Zoomed Structure
  • Family: Plantae - Cupressaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles C=C[C@]1(C)C[C@H](O)[C@H](C[C@H]1C(=C)C)C(O)(C)C
InChI InChI=1S/C15H26O2/c1-7-15(6)9-13(16)12(14(4,5)17)8-11(15)10(2)3/h7,11-13,16-17H,1-2,8-9H2,3-6H3/t11-,12-,13-,15+/m0/s1
InChIKey PREYUFUUILQIMJ-PWNZVWSESA-N
Formula C15H26O2
HBA 2
HBD 2
MW 238.37
Rotatable Bonds 3
TPSA 40.46
LogP 2.91
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 0.73
Exact Mass 238.19
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Juniperus species Cupressaceae Plantae 13100

Showing of synonyms

  • Barrero AF, Quılez del Moral JF, et al. (2004). Oxygenated diterpenes and other constituents from Moroccan Juniperus phoenicea and Juniperus thurifera var. africana. Phytochemistry,2004,65,2507-2515. [View] [PubMed]
Pubchem: 14138884
Nmrshiftdb2: 60031688

No compound-protein relationship available.

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 238.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.6
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.05
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.65

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.39
Plasma Protein Binding
52.6
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
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.87
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.9
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.26
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.92
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
0.87
Rat (Acute)
1.97
Rat (Chronic Oral)
1.63
Fathead Minnow
3.91
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
285.13
Hydration Free Energy
-6.47
Log(D) at pH=7.4
2.19
Log(P)
3.7
Log S
-3.05
Log(Vapor Pressure)
-4.02
Melting Point
79.42
pKa Acid
10.74
pKa Basic
7.37
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8788
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8788
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8387
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8387
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.8220
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.8220
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8192
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8192
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8143
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8143
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8035
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8035
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7989
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7989
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7965
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7965
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7956
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7956
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7943
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7943
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7843
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7843
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7801
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7801
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7793
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7793
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7784
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7784
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7756
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7756
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7729
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7729
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7716
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7716
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7704
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7704
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7696
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7696
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7559
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7559
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7479
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7479
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 4 0.7468
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 4 0.7468
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7466
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7466
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7439
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7439
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7410
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7410
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7389
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7389
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.7355
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.7355
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7347
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7347
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7325
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7325
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7316
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7316
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7294
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7294
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7276
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7276
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7244
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7244
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7219
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7219
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7202
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7202
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7179
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7179
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7178
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7178
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7168
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7168
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7147
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7147
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.7117
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.7117
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7111
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7111
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7104
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7104
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7100
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7100
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7095
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7095
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7093
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7093
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7080
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7080
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7058
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7058
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7033
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7033
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7000
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7000

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