(R)-Pterosin B

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	c1253d19-51d0-4066-ba0b-78203b25eacc
Taxonomy	Benzenoids > Indanes > Indanones
IUPAC Name	6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
SMILES (Canonical)	CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
SMILES (Isomeric)	CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
InChI	InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3
InChI Key	SJNCSXMTBXDZQA-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₈O₂
Molecular Weight	218.29 g/mol
Exact Mass	218.130679813 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	2.50
Atomic LogP (AlogP)	2.21
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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(R)-Pterosin B

60657-37-6

6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

(2R)-Pterosin B

1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,5,7-trimethyl-,(R)-

CHEMBL3527498

SCHEMBL16469274

CHEBI:191612

Multifidoside B;(2R)-Pterosin B

There are more than 10 synonyms. If you wish to see them all click here.

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	+	1.0000	100.00%
Caco-2	+	0.9236	92.36%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6080	60.80%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8227	82.27%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.7837	78.37%
CYP3A4 substrate	-	0.5568	55.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8047	80.47%
CYP3A4 inhibition	-	0.9122	91.22%
CYP2C9 inhibition	-	0.9003	90.03%
CYP2C19 inhibition	-	0.8475	84.75%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	+	0.8163	81.63%
CYP2C8 inhibition	-	0.9514	95.14%
CYP inhibitory promiscuity	-	0.9317	93.17%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.7059	70.59%
Eye corrosion	-	0.9713	97.13%
Eye irritation	+	0.8233	82.33%
Skin irritation	+	0.5066	50.66%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6600	66.00%
Micronuclear	-	0.9241	92.41%
Hepatotoxicity	+	0.5317	53.17%
skin sensitisation	+	0.6488	64.88%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8189	81.89%
Acute Oral Toxicity (c)	III	0.7504	75.04%
Estrogen receptor binding	-	0.8170	81.70%
Androgen receptor binding	-	0.4859	48.59%
Thyroid receptor binding	-	0.6103	61.03%
Glucocorticoid receptor binding	-	0.6511	65.11%
Aromatase binding	-	0.8762	87.62%
PPAR gamma	-	0.7425	74.25%
Honey bee toxicity	-	0.9540	95.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6745	67.45%

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
CHEMBL2581	P07339	Cathepsin D	94.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.92%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.61%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.09%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.69%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.58%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.02%	90.71%
CHEMBL217	P14416	Dopamine D2 receptor	82.03%	95.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.00%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.34%	94.00%

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.