Oxyphyllenotriol A

Details

• Internal ID: e135b64f-371a-4610-85f8-bfc7f0bab8a6
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1S,2S)-2-methyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2,5-triol
• SMILES (Canonical): CC(C)C1=C2C(C(CCC2=C(C=C1)O)(C)O)O
• SMILES (Isomeric): CC(C)C1=C2[C@@H]([C@@](CCC2=C(C=C1)O)(C)O)O
• InChI: InChI=1S/C14H20O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h4-5,8,13,15-17H,6-7H2,1-3H3/t13-,14-/m0/s1
• InChI Key: PYTRVKJKYCINDC-KBPBESRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.4918	49.18%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7828	78.28%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9696	96.96%
P-glycoprotein substrate	-	0.8191	81.91%
CYP3A4 substrate	+	0.5127	51.27%
CYP2C9 substrate	+	0.6261	62.61%
CYP2D6 substrate	+	0.3713	37.13%
CYP3A4 inhibition	-	0.8759	87.59%
CYP2C9 inhibition	-	0.8769	87.69%
CYP2C19 inhibition	-	0.7995	79.95%
CYP2D6 inhibition	-	0.9144	91.44%
CYP1A2 inhibition	+	0.6219	62.19%
CYP2C8 inhibition	-	0.8810	88.10%
CYP inhibitory promiscuity	-	0.8710	87.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5590	55.90%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.7562	75.62%
Skin irritation	-	0.5310	53.10%
Skin corrosion	-	0.7740	77.40%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4651	46.51%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5905	59.05%
skin sensitisation	-	0.5900	59.00%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7801	78.01%
Acute Oral Toxicity (c)	III	0.7465	74.65%
Estrogen receptor binding	-	0.6377	63.77%
Androgen receptor binding	-	0.4886	48.86%
Thyroid receptor binding	+	0.6084	60.84%
Glucocorticoid receptor binding	-	0.4703	47.03%
Aromatase binding	-	0.8290	82.90%
PPAR gamma	-	0.6645	66.45%
Honey bee toxicity	-	0.8897	88.97%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9635	96.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.61%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.17%	97.25%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.02%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.82%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.68%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.49%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.64%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.60%	93.40%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.09%	85.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.91%	93.56%
CHEMBL1951	P21397	Monoamine oxidase A	80.72%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.09%	97.09%

Plants that contains it

• Aconitum contortum
• Ageratum houstonianum
• Alpinia oxyphylla
• Alpinia zerumbet
• Alstonia spectabilis
• Arnica parryi
• Buxus hildebrandtii
• Callicarpa acuminata
• Ceriops tagal
• Cotinus coggygria
• Croton geayi
• Cymopterus terebinthinus
• Dalbergia nitidula
• Drypetes tessmanniana
• Echinacea simulata
• Eremurus chinensis
• Escontria chiotilla
• Eucryphia cordifolia
• Gratiola officinalis
• Hypericum reptans
• Kalanchoe integra
• Kniphofia foliosa
• Melaleuca rugulosa
• Neolitsea villosa
• Nicoteba betonica
• Pachygone dasycarpa
• Petunia axillaris
• Rubus laciniatus
• Salvia officinalis subsp. lavandulifolia
• Saussurea salicifolia
• Strychnos amazonica
• Uncaria africana
• Uvaria lucida
• Viguiera pinnatilobata

Cross-Links

• PubChem: 51041015
• NPASS: NPC86324
• LOTUS: LTS0056794
• wikiData: Q105216776