1,10,11,13-Tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 4dbd1ddc-7667-4f7f-aab9-c3e7e0214f44
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)O)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)O)C2C1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O6/c1-16-8-11-30(24(34)35)13-12-27(5)17(21(30)29(16,7)36)14-18(31)22-26(4)15-19(32)23(33)25(2,3)20(26)9-10-28(22,27)6/h14,16,18-23,31-33,36H,8-13,15H2,1-7H3,(H,34,35)
• InChI Key: CTDCUSBLTVYJJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₆
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.34508925 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.15
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.6056	60.56%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.8107	81.07%
OATP1B3 inhibitior	+	0.7905	79.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	+	0.6088	60.88%
P-glycoprotein inhibitior	-	0.7738	77.38%
P-glycoprotein substrate	-	0.6978	69.78%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	0.8101	81.01%
CYP2D6 substrate	-	0.8674	86.74%
CYP3A4 inhibition	-	0.8734	87.34%
CYP2C9 inhibition	-	0.8938	89.38%
CYP2C19 inhibition	-	0.8826	88.26%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.8863	88.63%
CYP2C8 inhibition	-	0.5713	57.13%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6835	68.35%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9359	93.59%
Skin irritation	+	0.6217	62.17%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5897	58.97%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.5849	58.49%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5290	52.90%
Acute Oral Toxicity (c)	III	0.6470	64.70%
Estrogen receptor binding	+	0.6873	68.73%
Androgen receptor binding	+	0.7276	72.76%
Thyroid receptor binding	+	0.5440	54.40%
Glucocorticoid receptor binding	+	0.7101	71.01%
Aromatase binding	+	0.6665	66.65%
PPAR gamma	+	0.5511	55.11%
Honey bee toxicity	-	0.8517	85.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

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	92.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.13%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.08%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.18%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.12%	91.19%

Plants that contains it

• Rosa laevigata

Cross-Links

• PubChem: 162975922
• LOTUS: LTS0130506
• wikiData: Q104969723