CID 9893099

Details

• Internal ID: 439c4993-ce0a-4c9d-9bd2-289b9ddc995d
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2O)CC4(CCC5C(CCC(N5C4O)C6=COC=C6)C)SC3)C7=COC=C7
• SMILES (Isomeric): C[C@@H]1CCC(N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CCC(N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O4S/c1-19-3-5-25(21-9-13-35-15-21)31-23(19)7-11-29(27(31)33)17-30(37-18-29)12-8-24-20(2)4-6-26(32(24)28(30)34)22-10-14-36-16-22/h9-10,13-16,19-20,23-28,33-34H,3-8,11-12,17-18H2,1-2H3/t19-,20-,23+,24+,25?,26?,27-,28-,29-,30+/m1/s1
• InChI Key: DYEOLAMWQVWASS-URLUNONBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₄S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.28652900 g/mol
• Topological Polar Surface Area (TPSA): 98.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.94
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9307	93.07%
Caco-2	-	0.7866	78.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5610	56.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8191	81.91%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8658	86.58%
P-glycoprotein inhibitior	+	0.6537	65.37%
P-glycoprotein substrate	-	0.5312	53.12%
CYP3A4 substrate	+	0.6630	66.30%
CYP2C9 substrate	-	0.7991	79.91%
CYP2D6 substrate	-	0.7530	75.30%
CYP3A4 inhibition	-	0.8139	81.39%
CYP2C9 inhibition	-	0.7630	76.30%
CYP2C19 inhibition	-	0.6998	69.98%
CYP2D6 inhibition	-	0.8442	84.42%
CYP1A2 inhibition	-	0.8360	83.60%
CYP2C8 inhibition	+	0.4915	49.15%
CYP inhibitory promiscuity	-	0.8423	84.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6711	67.11%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9475	94.75%
Skin irritation	-	0.7871	78.71%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8062	80.62%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5916	59.16%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5725	57.25%
Estrogen receptor binding	+	0.8419	84.19%
Androgen receptor binding	+	0.7335	73.35%
Thyroid receptor binding	+	0.5374	53.74%
Glucocorticoid receptor binding	+	0.5588	55.88%
Aromatase binding	+	0.6041	60.41%
PPAR gamma	+	0.6759	67.59%
Honey bee toxicity	-	0.9097	90.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9859	98.59%

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	96.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.83%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.92%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.42%	97.09%
CHEMBL238	Q01959	Dopamine transporter	87.07%	95.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.14%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.16%	83.82%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.40%	100.00%

Plants that contains it

• Ligustrum lucidum

Cross-Links

• PubChem: 9893099
• NPASS: NPC192621