3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid

Details

• Internal ID: 47339f61-c763-4a0f-926e-7d5652e14529
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
• IUPAC Name: 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoic acid
• SMILES (Canonical): CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)O)C)C)C=C)C
• SMILES (Isomeric): CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)O)C)C)C=C)C
• InChI: InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1
• InChI Key: OINDWIFDMFYGDX-LDCXZXNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆N₄O₅
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.26857026 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 6.93
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9401	94.01%
Caco-2	-	0.7897	78.97%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6668	66.68%
OATP2B1 inhibitior	-	0.7118	71.18%
OATP1B1 inhibitior	+	0.7249	72.49%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9560	95.60%
P-glycoprotein inhibitior	+	0.8135	81.35%
P-glycoprotein substrate	+	0.6638	66.38%
CYP3A4 substrate	+	0.6668	66.68%
CYP2C9 substrate	+	0.8111	81.11%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.7405	74.05%
CYP2C9 inhibition	+	0.5288	52.88%
CYP2C19 inhibition	-	0.7216	72.16%
CYP2D6 inhibition	-	0.8039	80.39%
CYP1A2 inhibition	+	0.6778	67.78%
CYP2C8 inhibition	+	0.7400	74.00%
CYP inhibitory promiscuity	-	0.5297	52.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5177	51.77%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.7914	79.14%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4375	43.75%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8656	86.56%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9054	90.54%
Acute Oral Toxicity (c)	III	0.5310	53.10%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	+	0.7914	79.14%
Thyroid receptor binding	+	0.5905	59.05%
Glucocorticoid receptor binding	+	0.7265	72.65%
Aromatase binding	+	0.6773	67.73%
PPAR gamma	+	0.6408	64.08%
Honey bee toxicity	-	0.7399	73.99%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8781	87.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.19%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	96.32%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.50%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.17%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.88%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.68%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	90.38%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.48%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.04%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.72%	96.90%
CHEMBL1781	P11387	DNA topoisomerase I	84.89%	97.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.62%	97.53%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.05%	96.95%

Plants that contains it

• Artemisia capillaris
• Berberis fendleri
• Camellia sinensis
• Clerodendrum calamitosum
• Clerodendrum cyrtophyllum
• Ginkgo biloba
• Isatis tinctoria
• Palicourea acuminata
• Saussurea medusa
• Scutellaria barbata
• Viscum album

Cross-Links

• PubChem: 5323510
• NPASS: NPC127981
• LOTUS: LTS0058270
• wikiData: Q63370