(1R,4S,13R,16E,19S)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene

Details

• Internal ID: 36156aec-f977-413e-99c5-d0c9d6f6ef7c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (1R,4S,13R,16E,19S)-4,15,15,19-tetramethyl-5,20-dioxapentacyclo[17.8.0.04,13.06,11.021,26]heptacosa-6,8,10,16,21,23,25-heptaene
• InChI: InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m1/s1
• InChI Key: ISSPUSZYYOWQJE-PVUWTYBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₂
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.271530387 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.16
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6870	68.70%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4545	45.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9826	98.26%
P-glycoprotein inhibitior	+	0.8841	88.41%
P-glycoprotein substrate	-	0.6768	67.68%
CYP3A4 substrate	+	0.5978	59.78%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	+	0.3796	37.96%
CYP3A4 inhibition	-	0.8779	87.79%
CYP2C9 inhibition	-	0.8278	82.78%
CYP2C19 inhibition	-	0.5491	54.91%
CYP2D6 inhibition	-	0.8726	87.26%
CYP1A2 inhibition	-	0.5201	52.01%
CYP2C8 inhibition	-	0.6593	65.93%
CYP inhibitory promiscuity	-	0.7010	70.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6833	68.33%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9208	92.08%
Skin irritation	-	0.7573	75.73%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.9737	97.37%
Micronuclear	-	0.8941	89.41%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.6419	64.19%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5199	51.99%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	+	0.8495	84.95%
Androgen receptor binding	+	0.5488	54.88%
Thyroid receptor binding	+	0.7669	76.69%
Glucocorticoid receptor binding	+	0.8206	82.06%
Aromatase binding	+	0.7689	76.89%
PPAR gamma	-	0.6385	63.85%
Honey bee toxicity	-	0.8948	89.48%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9887	98.87%

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	96.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.18%	97.09%
CHEMBL240	Q12809	HERG	90.35%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	87.34%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.94%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.54%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.27%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.60%	97.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.55%	85.30%

Plants that contains it

• Uvaria lucida

Cross-Links

• PubChem: 162871785
• LOTUS: LTS0062610
• wikiData: Q105119781