Kakidiol

Details

• Internal ID: 2747ed62-d9bb-4c66-b434-451a7bee3658
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol
• InChI: InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3/t22-,23-,24-,26+,27-,28-,29-/m1/s1
• InChI Key: NOMDWAAODUIOPI-LJAWVBNOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₂
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.318480578 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.24
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• RefChem:924059
• (3R,4S,4aS,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol
• 1169833-81-1
• CHEMBL4212592

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.6457	64.57%
Blood Brain Barrier	+	0.6399	63.99%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5976	59.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	+	0.9048	90.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6268	62.68%
BSEP inhibitior	+	0.9815	98.15%
P-glycoprotein inhibitior	-	0.5252	52.52%
P-glycoprotein substrate	-	0.5959	59.59%
CYP3A4 substrate	+	0.6743	67.43%
CYP2C9 substrate	-	0.6495	64.95%
CYP2D6 substrate	-	0.6999	69.99%
CYP3A4 inhibition	-	0.7243	72.43%
CYP2C9 inhibition	-	0.7766	77.66%
CYP2C19 inhibition	-	0.6030	60.30%
CYP2D6 inhibition	-	0.8822	88.22%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.6120	61.20%
CYP inhibitory promiscuity	-	0.6136	61.36%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6476	64.76%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9565	95.65%
Skin irritation	-	0.6656	66.56%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8738	87.38%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7476	74.76%
skin sensitisation	-	0.7863	78.63%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6407	64.07%
Acute Oral Toxicity (c)	III	0.7594	75.94%
Estrogen receptor binding	+	0.9009	90.09%
Androgen receptor binding	+	0.7577	75.77%
Thyroid receptor binding	+	0.7397	73.97%
Glucocorticoid receptor binding	+	0.7598	75.98%
Aromatase binding	+	0.8509	85.09%
PPAR gamma	+	0.6976	69.76%
Honey bee toxicity	-	0.8834	88.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9819	98.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.45%	91.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.89%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.32%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.08%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.04%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.73%	96.43%
CHEMBL2581	P07339	Cathepsin D	83.49%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.10%	93.99%
CHEMBL5028	O14672	ADAM10	81.91%	97.50%

Plants that contains it

• Diospyros kaki

Cross-Links

• PubChem: 42643215
• LOTUS: LTS0219635
• wikiData: Q105182640