Faradiol

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	1d18cd95-5c04-42ca-9529-5d0d5b850a29
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
SMILES (Canonical)	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)O)C
SMILES (Isomeric)	C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1C)C)O)C)C)(C)C)O)C
InChI	InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
InChI Key	BNHIQKVOPNHQKO-IMLFCHQCSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O₂
Molecular Weight	442.70 g/mol
Exact Mass	442.381080833 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	7.50
Atomic LogP (AlogP)	7.00
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

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UNII-O62AJZ9VME

O62AJZ9VME

20554-95-4

18alpha,19betaH-Urs-20-ene-3beta,16beta-diol

(3beta,12beta,18alpha,19alpha)-Urs-20-ene-3,12-diol

Urs-20-ene-3,12-diol, (3beta,12beta,18alpha,19alpha)-

Urs-20-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-

CHEBI:191989

16beta-HYDROXYPSEUDOTARAXASTEROL

16.BETA.-HYDROXYPSEUDOTARAXASTEROL

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	-	0.5419	54.19%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8232	82.32%
P-glycoprotein inhibitior	-	0.7407	74.07%
P-glycoprotein substrate	-	0.7831	78.31%
CYP3A4 substrate	+	0.6943	69.43%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.7686	76.86%
CYP2C9 inhibition	-	0.9021	90.21%
CYP2C19 inhibition	-	0.7539	75.39%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.8090	80.90%
CYP2C8 inhibition	+	0.4452	44.52%
CYP inhibitory promiscuity	-	0.7373	73.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9455	94.55%
Skin irritation	+	0.5432	54.32%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6486	64.86%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	+	0.6694	66.94%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.9210	92.10%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	+	0.8370	83.70%
Androgen receptor binding	+	0.7640	76.40%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.7598	75.98%
Aromatase binding	+	0.7467	74.67%
PPAR gamma	+	0.5530	55.30%
Honey bee toxicity	-	0.8036	80.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9832	98.32%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.55%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.33%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.09%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.84%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.64%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.71%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.13%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.98%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	80.20%	97.79%

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.

Betula maximowicziana

Calanthe arisanensis

Calendula officinalis

Choisya arizonica

Chrysanthemum morifolium