Coproporphyrinogen III

Details

• Internal ID: 6dcb1174-29c6-4831-926f-29c2f510c05e
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives > Porphyrins
• IUPAC Name: 3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
• InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChI Key: NIUVHXTXUXOFEB-UHFFFAOYSA-N
• Popularity: 423 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄N₄O₈
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.31591437 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 4
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

• coproporphyrinogen
• 2624-63-7
• coproporphyrinogen-III
• CHEBI:15439
• 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid
• 3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid
• 3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid
• 21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-
• 3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate
• 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-2,7,12,18-porphinetetrapropionic acid
• SCHEMBL188419
• CHEMBL1231891
• DTXSID40180875
• NIUVHXTXUXOFEB-UHFFFAOYSA-N
• Coproporphyrin III, hexahydro deriv.
• DB04461
• 3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
• C03263
• Q2468481
• 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-2,7,12,18-Porphinetetrapropionate
• 2,7,12,18-Porphinetetrapropionic acid, 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-
• 3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid
• 3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
• 5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-Porphine-2,7,12,18-tetrapropanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8989	89.89%
Caco-2	-	0.7820	78.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6882	68.82%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8468	84.68%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7323	73.23%
P-glycoprotein inhibitior	+	0.6533	65.33%
P-glycoprotein substrate	-	0.9550	95.50%
CYP3A4 substrate	-	0.6468	64.68%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8639	86.39%
CYP3A4 inhibition	-	0.9546	95.46%
CYP2C9 inhibition	-	0.8409	84.09%
CYP2C19 inhibition	-	0.8905	89.05%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.6181	61.81%
CYP2C8 inhibition	-	0.9709	97.09%
CYP inhibitory promiscuity	-	0.9661	96.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7014	70.14%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7407	74.07%
Skin irritation	-	0.7997	79.97%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5182	51.82%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8941	89.41%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8966	89.66%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8387	83.87%
Acute Oral Toxicity (c)	III	0.5769	57.69%
Estrogen receptor binding	+	0.7446	74.46%
Androgen receptor binding	+	0.6324	63.24%
Thyroid receptor binding	+	0.5555	55.55%
Glucocorticoid receptor binding	+	0.5985	59.85%
Aromatase binding	+	0.6040	60.40%
PPAR gamma	+	0.5902	59.02%
Honey bee toxicity	-	0.9880	98.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9345	93.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.13%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.51%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.48%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 321
• LOTUS: LTS0145279
• wikiData: Q2468481