11-Oxoerythrodiol

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	38ad2a1a-bd33-43d5-b78b-0c1726d8a987
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
SMILES (Isomeric)	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
InChI	InChI=1S/C30H48O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)17-25)16-21(32)24-27(5)10-9-23(33)26(3,4)22(27)8-11-29(24,28)7/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,27-,28+,29+,30+/m0/s1
InChI Key	VQWZLGYZILZLOV-IPUKRSQLSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₃
Molecular Weight	456.70 g/mol
Exact Mass	456.36034539 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	6.50
Atomic LogP (AlogP)	6.32
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

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	+	0.9975	99.75%
Caco-2	+	0.6385	63.85%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8562	85.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3447	34.47%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.7010	70.10%
BSEP inhibitior	+	0.9245	92.45%
P-glycoprotein inhibitior	-	0.7702	77.02%
P-glycoprotein substrate	-	0.8588	85.88%
CYP3A4 substrate	+	0.6822	68.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.7321	73.21%
CYP2C9 inhibition	-	0.8486	84.86%
CYP2C19 inhibition	-	0.9020	90.20%
CYP2D6 inhibition	-	0.9248	92.48%
CYP1A2 inhibition	-	0.9030	90.30%
CYP2C8 inhibition	-	0.7598	75.98%
CYP inhibitory promiscuity	-	0.7873	78.73%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6479	64.79%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9237	92.37%
Skin irritation	-	0.6013	60.13%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4289	42.89%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7034	70.34%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7874	78.74%
Acute Oral Toxicity (c)	III	0.8133	81.33%
Estrogen receptor binding	+	0.8016	80.16%
Androgen receptor binding	+	0.7165	71.65%
Thyroid receptor binding	+	0.6222	62.22%
Glucocorticoid receptor binding	+	0.8244	82.44%
Aromatase binding	+	0.6904	69.04%
PPAR gamma	+	0.5882	58.82%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9836	98.36%

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
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	94.11%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.88%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.60%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.34%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.46%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.89%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.13%	96.61%

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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