(3aS,7aS)-3a,4,4,7a-tetramethyl-2,3-dimethylidene-1,5,6,7-tetrahydroindene

Details

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Internal ID 89122101-295c-4171-a1b3-c8b1f401eac1
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name (3aS,7aS)-3a,4,4,7a-tetramethyl-2,3-dimethylidene-1,5,6,7-tetrahydroindene
SMILES (Canonical) CC1(CCCC2(C1(C(=C)C(=C)C2)C)C)C
SMILES (Isomeric) C[C@@]12CCCC([C@@]1(C(=C)C(=C)C2)C)(C)C
InChI InChI=1S/C15H24/c1-11-10-14(5)9-7-8-13(3,4)15(14,6)12(11)2/h1-2,7-10H2,3-6H3/t14-,15-/m0/s1
InChI Key WMPBVFYHARBWTL-GJZGRUSLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3aS,7aS)-3a,4,4,7a-tetramethyl-2,3-dimethylidene-1,5,6,7-tetrahydroindene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.9073 90.73%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.8429 84.29%
Subcellular localzation Lysosomes 0.7670 76.70%
OATP2B1 inhibitior - 0.8511 85.11%
OATP1B1 inhibitior + 0.9299 92.99%
OATP1B3 inhibitior + 0.7929 79.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8994 89.94%
P-glycoprotein inhibitior - 0.9389 93.89%
P-glycoprotein substrate - 0.9382 93.82%
CYP3A4 substrate - 0.5223 52.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7710 77.10%
CYP3A4 inhibition - 0.8539 85.39%
CYP2C9 inhibition - 0.8010 80.10%
CYP2C19 inhibition - 0.7257 72.57%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.7740 77.40%
CYP2C8 inhibition - 0.9443 94.43%
CYP inhibitory promiscuity - 0.6468 64.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.4716 47.16%
Eye corrosion - 0.9407 94.07%
Eye irritation + 0.9563 95.63%
Skin irritation + 0.5092 50.92%
Skin corrosion - 0.9812 98.12%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6920 69.20%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6981 69.81%
skin sensitisation + 0.8686 86.86%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.6144 61.44%
Acute Oral Toxicity (c) III 0.7308 73.08%
Estrogen receptor binding - 0.8953 89.53%
Androgen receptor binding - 0.5892 58.92%
Thyroid receptor binding - 0.7929 79.29%
Glucocorticoid receptor binding - 0.8169 81.69%
Aromatase binding - 0.7353 73.53%
PPAR gamma - 0.8496 84.96%
Honey bee toxicity - 0.9383 93.83%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL221 P23219 Cyclooxygenase-1 88.18% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 85.28% 94.75%
CHEMBL2581 P07339 Cathepsin D 84.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.04% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 80.82% 89.63%

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.
Ligusticum grayi

Cross-Links

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PubChem 162933000
LOTUS LTS0122578
wikiData Q105308743