7alpha-Hydroxydehydroabietinol

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	3d6f088f-550b-4ae8-bd3d-8b9733b207d0
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name	(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILES (Canonical)	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2O)(C)CO)C
SMILES (Isomeric)	CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@H]2O)(C)CO)C
InChI	InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18+,19+,20-/m1/s1
InChI Key	PORHOKHIMOFMMH-FUMNGEBKSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₀O₂
Molecular Weight	302.50 g/mol
Exact Mass	302.224580195 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	4.40
Atomic LogP (AlogP)	4.30
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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CHEMBL599790

9|A-Hydroxydehydroabietyl alcohol

Abieta-8,11,13-triene-7alpha,18-diol

26920-04-7

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	+	0.7766	77.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6951	69.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7761	77.61%
OATP1B3 inhibitior	+	0.8253	82.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7542	75.42%
BSEP inhibitior	-	0.5718	57.18%
P-glycoprotein inhibitior	-	0.8796	87.96%
P-glycoprotein substrate	-	0.5862	58.62%
CYP3A4 substrate	+	0.5684	56.84%
CYP2C9 substrate	-	0.5764	57.64%
CYP2D6 substrate	+	0.3892	38.92%
CYP3A4 inhibition	-	0.7034	70.34%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7123	71.23%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	+	0.6872	68.72%
CYP2C8 inhibition	-	0.6497	64.97%
CYP inhibitory promiscuity	-	0.8023	80.23%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7215	72.15%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9392	93.92%
Skin irritation	-	0.8009	80.09%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3601	36.01%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.6406	64.06%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9343	93.43%
Acute Oral Toxicity (c)	III	0.8239	82.39%
Estrogen receptor binding	+	0.5451	54.51%
Androgen receptor binding	+	0.6381	63.81%
Thyroid receptor binding	+	0.7341	73.41%
Glucocorticoid receptor binding	-	0.5550	55.50%
Aromatase binding	-	0.4947	49.47%
PPAR gamma	+	0.7183	71.83%
Honey bee toxicity	-	0.7985	79.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9451	94.51%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.86%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.75%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.27%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.66%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.29%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.51%	90.24%
CHEMBL4208	P20618	Proteasome component C5	85.32%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.18%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.48%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.13%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.23%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.08%	93.56%

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.

Abies forrestii var. georgei