4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-1,2,3,14-tetrol

Details

• Internal ID: f409e01d-ef02-4064-98aa-d8b34768bbca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-1,2,3,14-tetrol
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)O)C2C1C)C)C
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)O)C2C1C)C)C
• InChI: InChI=1S/C30H50O4/c1-16-9-11-27(5)13-14-28(6)18(21(27)17(16)2)15-19(31)23-29(28,7)12-10-20-26(3,4)24(33)22(32)25(34)30(20,23)8/h15-17,19-25,31-34H,9-14H2,1-8H3
• InChI Key: YZTZJWAFBBUUTI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	-	0.6178	61.78%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6042	60.42%
OATP2B1 inhibitior	-	0.7200	72.00%
OATP1B1 inhibitior	+	0.8570	85.70%
OATP1B3 inhibitior	+	0.8975	89.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5879	58.79%
P-glycoprotein inhibitior	-	0.7376	73.76%
P-glycoprotein substrate	-	0.7199	71.99%
CYP3A4 substrate	+	0.6431	64.31%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.7286	72.86%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.7628	76.28%
CYP2C19 inhibition	-	0.8268	82.68%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.6875	68.75%
CYP2C8 inhibition	+	0.4860	48.60%
CYP inhibitory promiscuity	-	0.7682	76.82%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6420	64.20%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9472	94.72%
Skin irritation	-	0.5137	51.37%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.7264	72.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6483	64.83%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6945	69.45%
skin sensitisation	-	0.6044	60.44%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5871	58.71%
Acute Oral Toxicity (c)	III	0.5151	51.51%
Estrogen receptor binding	+	0.6482	64.82%
Androgen receptor binding	+	0.7259	72.59%
Thyroid receptor binding	+	0.5903	59.03%
Glucocorticoid receptor binding	+	0.6640	66.40%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	-	0.5096	50.96%
Honey bee toxicity	-	0.8414	84.14%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

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	93.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL4072	P07858	Cathepsin B	92.38%	93.67%
CHEMBL221	P23219	Cyclooxygenase-1	91.10%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.46%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.28%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.90%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.46%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.20%	95.56%

Plants that contains it

• Salvia kronenburgii

Cross-Links

• PubChem: 23132226
• LOTUS: LTS0138238
• wikiData: Q105369470