(2R,4aS,4bR,7S,8aS,9aS)-7,8a-bis(ethenyl)-2,3,4,5,6,7,8,9-octahydro-1H-fluorene-2,4a,4b,9a-tetrol

Details

• Internal ID: de09e787-cd52-4fb9-aa65-8396ebab8910
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2R,4aS,4bR,7S,8aS,9aS)-7,8a-bis(ethenyl)-2,3,4,5,6,7,8,9-octahydro-1H-fluorene-2,4a,4b,9a-tetrol
• SMILES (Canonical): C=CC1CCC2(C3(CCC(CC3(CC2(C1)C=C)O)O)O)O
• SMILES (Isomeric): C=C[C@H]1CC[C@@]2([C@@]3(CC[C@H](C[C@]3(C[C@@]2(C1)C=C)O)O)O)O
• InChI: InChI=1S/C17H26O4/c1-3-12-5-7-16(20)14(4-2,9-12)11-15(19)10-13(18)6-8-17(15,16)21/h3-4,12-13,18-21H,1-2,5-11H2/t12-,13+,14-,15+,16+,17-/m0/s1
• InChI Key: YZVWXMHQIMVSCM-OIBBZDHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9007	90.07%
Caco-2	-	0.7033	70.33%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5319	53.19%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8409	84.09%
BSEP inhibitior	-	0.8658	86.58%
P-glycoprotein inhibitior	-	0.9491	94.91%
P-glycoprotein substrate	-	0.8379	83.79%
CYP3A4 substrate	+	0.5810	58.10%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.7178	71.78%
CYP3A4 inhibition	-	0.9053	90.53%
CYP2C9 inhibition	-	0.9108	91.08%
CYP2C19 inhibition	-	0.8004	80.04%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8052	80.52%
CYP2C8 inhibition	-	0.8191	81.91%
CYP inhibitory promiscuity	-	0.9560	95.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5417	54.17%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.6768	67.68%
Skin irritation	-	0.6030	60.30%
Skin corrosion	-	0.8697	86.97%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4549	45.49%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6572	65.72%
skin sensitisation	-	0.7201	72.01%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5520	55.20%
Acute Oral Toxicity (c)	III	0.5497	54.97%
Estrogen receptor binding	-	0.5371	53.71%
Androgen receptor binding	+	0.6660	66.60%
Thyroid receptor binding	-	0.5596	55.96%
Glucocorticoid receptor binding	+	0.5859	58.59%
Aromatase binding	+	0.5463	54.63%
PPAR gamma	-	0.6182	61.82%
Honey bee toxicity	-	0.6324	63.24%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9055	90.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.05%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.37%	96.09%
CHEMBL238	Q01959	Dopamine transporter	85.98%	95.88%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	83.98%	82.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.87%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	82.95%	97.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.59%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.72%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.08%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	80.59%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	80.41%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.06%	97.09%

Plants that contains it

• Aralia continentalis

Cross-Links

• PubChem: 162894355
• LOTUS: LTS0113297
• wikiData: Q105369512