(1R,2R,3aS,4R,7aS)-6-ethenyl-1,3a,7,7a-tetramethyl-2,3,4,5-tetrahydro-1H-indene-2,4-diol

Details

• Internal ID: b457ad02-27a8-47eb-8e80-33bc54de07fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1R,2R,3aS,4R,7aS)-6-ethenyl-1,3a,7,7a-tetramethyl-2,3,4,5-tetrahydro-1H-indene-2,4-diol
• InChI: InChI=1S/C15H24O2/c1-6-11-7-13(17)14(4)8-12(16)10(3)15(14,5)9(11)2/h6,10,12-13,16-17H,1,7-8H2,2-5H3/t10-,12+,13+,14+,15+/m0/s1
• InChI Key: QHDOCMQUXQLGTK-URWOTSEESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7363	73.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5747	57.47%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9085	90.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9590	95.90%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.8183	81.83%
CYP3A4 substrate	+	0.5283	52.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7337	73.37%
CYP3A4 inhibition	-	0.5815	58.15%
CYP2C9 inhibition	-	0.9150	91.50%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.7928	79.28%
CYP2C8 inhibition	-	0.9120	91.20%
CYP inhibitory promiscuity	-	0.8187	81.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.4936	49.36%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.8679	86.79%
Skin irritation	+	0.5539	55.39%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6241	62.41%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5249	52.49%
skin sensitisation	+	0.6718	67.18%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6135	61.35%
Acute Oral Toxicity (c)	III	0.4011	40.11%
Estrogen receptor binding	-	0.6892	68.92%
Androgen receptor binding	-	0.5179	51.79%
Thyroid receptor binding	-	0.6764	67.64%
Glucocorticoid receptor binding	-	0.8452	84.52%
Aromatase binding	-	0.5864	58.64%
PPAR gamma	-	0.7730	77.30%
Honey bee toxicity	-	0.7863	78.63%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.08%	85.14%
CHEMBL240	Q12809	HERG	92.32%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.55%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.57%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.78%	86.00%

Plants that contains it

• Porella platyphylla

Cross-Links

• PubChem: 163105649
• LOTUS: LTS0129639
• wikiData: Q105220866