1,10-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 82fe0a72-4a0c-4615-b86d-a64890c65734
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1O)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1O)C)C(=O)O)C
• InChI: InChI=1S/C30H48O5/c1-25(2)13-15-30(24(34)35)16-14-28(5)18(22(30)23(25)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)
• InChI Key: TUOYZAJHBIXONX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₅
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.35017463 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.18
• 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	+	0.9862	98.62%
Caco-2	-	0.5869	58.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8419	84.19%
OATP2B1 inhibitior	-	0.7121	71.21%
OATP1B1 inhibitior	+	0.9132	91.32%
OATP1B3 inhibitior	-	0.5699	56.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5542	55.42%
BSEP inhibitior	+	0.8184	81.84%
P-glycoprotein inhibitior	-	0.8155	81.55%
P-glycoprotein substrate	-	0.7490	74.90%
CYP3A4 substrate	+	0.6616	66.16%
CYP2C9 substrate	-	0.6653	66.53%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.8608	86.08%
CYP2C9 inhibition	-	0.8469	84.69%
CYP2C19 inhibition	-	0.9159	91.59%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.8926	89.26%
CYP2C8 inhibition	-	0.5576	55.76%
CYP inhibitory promiscuity	-	0.8884	88.84%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7044	70.44%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9355	93.55%
Skin irritation	-	0.5182	51.82%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3688	36.88%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7309	73.09%
skin sensitisation	-	0.8274	82.74%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.7595	75.95%
Estrogen receptor binding	+	0.7404	74.04%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	+	0.5758	57.58%
Glucocorticoid receptor binding	+	0.7819	78.19%
Aromatase binding	+	0.6861	68.61%
PPAR gamma	+	0.5717	57.17%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.98%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.27%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.27%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.30%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.43%	100.00%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.72%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.17%	94.45%

Plants that contains it

• Coussarea brevicaulis
• Diospyros kaki
• Rubia yunnanensis
• Spathodea campanulata

Cross-Links

• PubChem: 73810230
• LOTUS: LTS0000522
• wikiData: Q105264925