Henryin

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	4832c604-9167-4c3b-b3ae-b862411c0305
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	[(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILES (Canonical)	CC(=O)OCC12C3CCC4C(C3(C(CC1C(CCC2O)(C)C)O)C(=O)C4=C)O
SMILES (Isomeric)	CC(=O)OC[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O
InChI	InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1
InChI Key	FWBSIMCZPHJUNZ-PUFYUQCQSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₃₂O₆
Molecular Weight	392.50 g/mol
Exact Mass	392.21988874 g/mol
Topological Polar Surface Area (TPSA)	104.00 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.61
H-Bond Acceptor	6
H-Bond Donor	3
Rotatable Bonds	2

Synonyms

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CHEMBL470764

1alpha,7alpha,14beta-Trihydroxy-20-acetoxykaura-16-ene-15-one

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	+	0.9789	97.89%
Caco-2	-	0.5868	58.68%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7968	79.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.8266	82.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7307	73.07%
BSEP inhibitior	-	0.7544	75.44%
P-glycoprotein inhibitior	-	0.7305	73.05%
P-glycoprotein substrate	-	0.7959	79.59%
CYP3A4 substrate	+	0.6679	66.79%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.8772	87.72%
CYP2C9 inhibition	-	0.5480	54.80%
CYP2C19 inhibition	-	0.8670	86.70%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.8767	87.67%
CYP2C8 inhibition	-	0.6310	63.10%
CYP inhibitory promiscuity	-	0.8629	86.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7052	70.52%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8565	85.65%
Skin irritation	+	0.5197	51.97%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5325	53.25%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5416	54.16%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.4505	45.05%
Acute Oral Toxicity (c)	I	0.4731	47.31%
Estrogen receptor binding	+	0.8342	83.42%
Androgen receptor binding	+	0.5600	56.00%
Thyroid receptor binding	+	0.6110	61.10%
Glucocorticoid receptor binding	+	0.7980	79.80%
Aromatase binding	+	0.6065	60.65%
PPAR gamma	+	0.6382	63.82%
Honey bee toxicity	-	0.7458	74.58%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.46%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.66%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.87%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.66%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.84%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.27%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.10%	94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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