(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]hexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	15885a24-41cb-4a4a-ab85-73a4645203f5
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name	(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]hexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILES (Canonical)	CC1=C(C(CC(C1)O)(C)C)C=CC=CC=CC=CC=CC=CC=CC=CC2=C(CC(CC2(C)C)O)C
SMILES (Isomeric)	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=C(C[C@H](CC2(C)C)O)C
InChI	InChI=1S/C34H46O2/c1-27-23-29(35)25-33(3,4)31(27)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-32-28(2)24-30(36)26-34(32,5)6/h7-22,29-30,35-36H,23-26H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t29-,30-/m1/s1
InChI Key	LTAFGCWFKPSPGC-XLVNMLQSSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₄₆O₂
Molecular Weight	486.70 g/mol
Exact Mass	486.349780706 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	7.80
Atomic LogP (AlogP)	8.43
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	9

Synonyms

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AKOS015961679

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.7950	79.50%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6198	61.98%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9803	98.03%
P-glycoprotein inhibitior	+	0.7654	76.54%
P-glycoprotein substrate	-	0.9077	90.77%
CYP3A4 substrate	-	0.5147	51.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7617	76.17%
CYP3A4 inhibition	-	0.8808	88.08%
CYP2C9 inhibition	-	0.7723	77.23%
CYP2C19 inhibition	+	0.5225	52.25%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.9079	90.79%
CYP2C8 inhibition	-	0.8849	88.49%
CYP inhibitory promiscuity	-	0.6267	62.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7348	73.48%
Carcinogenicity (trinary)	Non-required	0.5753	57.53%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.9180	91.80%
Skin irritation	-	0.6972	69.72%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8500	85.00%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6232	62.32%
skin sensitisation	+	0.8612	86.12%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6571	65.71%
Acute Oral Toxicity (c)	III	0.7696	76.96%
Estrogen receptor binding	+	0.7498	74.98%
Androgen receptor binding	+	0.6213	62.13%
Thyroid receptor binding	+	0.6562	65.62%
Glucocorticoid receptor binding	+	0.6452	64.52%
Aromatase binding	+	0.5642	56.42%
PPAR gamma	+	0.7317	73.17%
Honey bee toxicity	-	0.9125	91.25%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9234	92.34%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%

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.