8aH-2,4a-methanonaphthalen-8a-ol, octahydro-1,1,5,5-tetramethyl-

Details

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Internal ID 4839399c-2def-4624-899f-a7678c192ea8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name 2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalen-9-ol
SMILES (Canonical) CC1(CCCC2(C13CCC(C3)C2(C)C)O)C
SMILES (Isomeric) CC1(CCCC2(C13CCC(C3)C2(C)C)O)C
InChI InChI=1S/C15H26O/c1-12(2)7-5-8-15(16)13(3,4)11-6-9-14(12,15)10-11/h11,16H,5-10H2,1-4H3
InChI Key CCMWYZQSEJEAEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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8aH-2,4a-methanonaphthalen-8a-ol, octahydro-1,1,5,5-tetramethyl-
1,1,5,5-Tetramethyloctahydro-8aH-2,4a-methanonaphthalen-8a-ol
Neoisolongifolane, hydroxy-
SCHEMBL1685578
DTXSID10888215
CCMWYZQSEJEAEY-UHFFFAOYSA-N
2,2,7,7-tetramethyltricyclo[6.2.1.0?,?]undecan-6-ol

2D Structure

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2D Structure of 8aH-2,4a-methanonaphthalen-8a-ol, octahydro-1,1,5,5-tetramethyl-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.8490 84.90%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4957 49.57%
OATP2B1 inhibitior - 0.8491 84.91%
OATP1B1 inhibitior + 0.9480 94.80%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9135 91.35%
P-glycoprotein inhibitior - 0.9584 95.84%
P-glycoprotein substrate - 0.9132 91.32%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate + 0.6165 61.65%
CYP2D6 substrate - 0.7496 74.96%
CYP3A4 inhibition - 0.9232 92.32%
CYP2C9 inhibition - 0.7296 72.96%
CYP2C19 inhibition - 0.8298 82.98%
CYP2D6 inhibition - 0.9712 97.12%
CYP1A2 inhibition - 0.6166 61.66%
CYP2C8 inhibition - 0.9537 95.37%
CYP inhibitory promiscuity - 0.9145 91.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6216 62.16%
Eye corrosion - 0.9722 97.22%
Eye irritation + 0.9490 94.90%
Skin irritation + 0.7394 73.94%
Skin corrosion - 0.8860 88.60%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4832 48.32%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation + 0.5829 58.29%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6074 60.74%
Acute Oral Toxicity (c) III 0.8025 80.25%
Estrogen receptor binding - 0.7238 72.38%
Androgen receptor binding - 0.5119 51.19%
Thyroid receptor binding - 0.6717 67.17%
Glucocorticoid receptor binding - 0.8001 80.01%
Aromatase binding - 0.5374 53.74%
PPAR gamma - 0.7810 78.10%
Honey bee toxicity - 0.9567 95.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9570 95.70%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.94% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.21% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.64% 82.69%
CHEMBL2039 P27338 Monoamine oxidase B 86.19% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.69% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.20% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 82.13% 97.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.62% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.60% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.88% 95.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.50% 95.58%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.20% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng

Cross-Links

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PubChem 534931
NPASS NPC125554