Sideridiol

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	c226c291-28ee-49cd-8e34-45d12ae53e4f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol
SMILES (Canonical)	CC1=CC23CC1CCC2C4(CCCC(C4CC3O)(C)CO)C
SMILES (Isomeric)	CC1=CC23CC1CCC2C4(CCCC(C4CC3O)(C)CO)C
InChI	InChI=1S/C20H32O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-17,21-22H,4-9,11-12H2,1-3H3
InChI Key	BATFJLLEMUIAJD-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₂O₂
Molecular Weight	304.50 g/mol
Exact Mass	304.240230259 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	4.00
Atomic LogP (AlogP)	3.92
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol

(1R,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol

19891-25-9

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	+	0.9962	99.62%
Caco-2	+	0.7244	72.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6081	60.81%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5885	58.85%
BSEP inhibitior	-	0.5069	50.69%
P-glycoprotein inhibitior	-	0.8931	89.31%
P-glycoprotein substrate	-	0.7229	72.29%
CYP3A4 substrate	+	0.6084	60.84%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7353	73.53%
CYP3A4 inhibition	-	0.7754	77.54%
CYP2C9 inhibition	-	0.7790	77.90%
CYP2C19 inhibition	-	0.8278	82.78%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.8015	80.15%
CYP2C8 inhibition	-	0.6465	64.65%
CYP inhibitory promiscuity	-	0.7265	72.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6265	62.65%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9249	92.49%
Skin irritation	-	0.6593	65.93%
Skin corrosion	-	0.9693	96.93%
Ames mutagenesis	-	0.7708	77.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.3920	39.20%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5162	51.62%
skin sensitisation	-	0.6839	68.39%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8065	80.65%
Acute Oral Toxicity (c)	III	0.8019	80.19%
Estrogen receptor binding	+	0.7622	76.22%
Androgen receptor binding	+	0.5217	52.17%
Thyroid receptor binding	+	0.6922	69.22%
Glucocorticoid receptor binding	+	0.7626	76.26%
Aromatase binding	+	0.6111	61.11%
PPAR gamma	-	0.6371	63.71%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9303	93.03%

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	95.36%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.82%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.24%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.11%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.80%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.69%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.55%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.51%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	83.80%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.21%	91.11%

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.

Sideritis huber-morathii