Coproporphyrin I

Details

• Internal ID: 524a9691-a06f-4b56-8aed-1912d63f67c0
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Porphyrins
• IUPAC Name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• InChI: InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChI Key: VCCUOZSDXVZCSK-UHFFFAOYSA-N
• Popularity: 262 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈N₄O₈
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.26896418 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 6.17
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

• 531-14-6
• 21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetramethyl-
• 3,8,13,18-Tetramethyl-21H,23H-porphine-2,7,12,17-tetrapropionic acid
• 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• NSC-267073
• Coproporphyrin I, 85per cent(contain 13per cent Coproporphyrin lll)
• Koproporphyrin I
• 3,8,13,18-Tetramethyl-21H,23H-porphine-2,7,12,17-tetrapropanoic Acid Dihydrochloride;
• EINECS 208-502-3
• NSC 267073
• BW4SWA9YWC
• CP-I
• C05769
• SCHEMBL578775
• SCHEMBL578776
• SCHEMBL29389011
• CHEBI:28421
• DTXSID90883425
• VORBHEGMEBOMMB-AULBMZIGSA-N
• GLXC-20009
• NSC267073
• FC180950
• Q26841013
• Q27103688
• 2,12,17-Porphinetetrapropionic acid, 3,8,13,18-tetramethyl-
• 21H,7,12,17-tetrapropanoic acid, 3,8,13,18-tetramethyl
• 2,7,12,17-Porphinetetrapropionic acid, 3,8,13,18-tetramethyl-
• 21H,7,12,17-tetrapropanoic acid, 3,8,13,18-tetramethyl- (VA
• 2,7,12,17-Porphinetetrapropionic acid, 3,8,13,18-tetramethyl- (VAN)
• 3,8,13,18-Tetramethyl-21H,23H-porphine-2,7,12,17-tetrapropanoic acid
• Coproporphyrin I Dihydrochloride (>80%) (contains Coproporphyrin lll)
• 21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetramethyl- (VAN)
• 3-[(1Z,4Z,9Z,15Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
• 3-[(4Z,10Z,15Z,19Z)-7,12,17-Tris-(2-carboxy-ethyl)-3,8,13,18-tetramethyl-22,24-dihydro-porphin-2-yl]-propionic acid
• 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1{3,6}.1{8,11}.1{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8171	81.71%
Caco-2	-	0.8209	82.09%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7281	72.81%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	-	0.4640	46.40%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9649	96.49%
P-glycoprotein inhibitior	+	0.7457	74.57%
P-glycoprotein substrate	-	0.8193	81.93%
CYP3A4 substrate	-	0.5645	56.45%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8960	89.60%
CYP3A4 inhibition	-	0.9092	90.92%
CYP2C9 inhibition	+	0.8000	80.00%
CYP2C19 inhibition	-	0.8716	87.16%
CYP2D6 inhibition	-	0.7545	75.45%
CYP1A2 inhibition	+	0.8730	87.30%
CYP2C8 inhibition	-	0.6529	65.29%
CYP inhibitory promiscuity	-	0.8056	80.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5895	58.95%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8326	83.26%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9125	91.25%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6902	69.02%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8876	88.76%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8410	84.10%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8653	86.53%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.7695	76.95%
Androgen receptor binding	+	0.6835	68.35%
Thyroid receptor binding	+	0.5898	58.98%
Glucocorticoid receptor binding	+	0.6315	63.15%
Aromatase binding	+	0.6304	63.04%
PPAR gamma	+	0.5935	59.35%
Honey bee toxicity	-	0.9738	97.38%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.7788	77.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	91.05%	97.00%
CHEMBL4040	P28482	MAP kinase ERK2	90.97%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.31%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.53%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.34%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.78%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.47%	97.21%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.64%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 68271
• LOTUS: LTS0253369
• wikiData: Q26841013