Brevicompanine H

Details

• Internal ID: a0d82aaa-7575-46b8-99f6-8fbe04c249bc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (1R,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-16-propanoyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• InChI: InChI=1S/C24H31N3O3/c1-7-18(28)26-16-12-10-9-11-15(16)24(23(5,6)8-2)13-17-20(29)25-19(14(3)4)21(30)27(17)22(24)26/h8-12,14,17,19,22H,2,7,13H2,1,3-6H3,(H,25,29)/t17-,19-,22-,24+/m0/s1
• InChI Key: BBDIFTVRYQWOJP-UNBWHIKDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₁N₃O₃
• Molecular Weight: 409.50 g/mol
• Exact Mass: 409.23654186 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.5428	54.28%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5826	58.26%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8557	85.57%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7964	79.64%
BSEP inhibitior	+	0.7152	71.52%
P-glycoprotein inhibitior	+	0.5723	57.23%
P-glycoprotein substrate	+	0.6409	64.09%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	-	0.7453	74.53%
CYP2D6 substrate	-	0.8249	82.49%
CYP3A4 inhibition	+	0.6628	66.28%
CYP2C9 inhibition	+	0.5278	52.78%
CYP2C19 inhibition	-	0.5616	56.16%
CYP2D6 inhibition	-	0.8842	88.42%
CYP1A2 inhibition	-	0.6905	69.05%
CYP2C8 inhibition	-	0.5786	57.86%
CYP inhibitory promiscuity	+	0.5494	54.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5970	59.70%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9803	98.03%
Skin irritation	-	0.7936	79.36%
Skin corrosion	-	0.9177	91.77%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7281	72.81%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6431	64.31%
skin sensitisation	-	0.8388	83.88%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8305	83.05%
Nephrotoxicity	-	0.7872	78.72%
Acute Oral Toxicity (c)	III	0.5649	56.49%
Estrogen receptor binding	+	0.6707	67.07%
Androgen receptor binding	+	0.6554	65.54%
Thyroid receptor binding	+	0.5452	54.52%
Glucocorticoid receptor binding	+	0.6109	61.09%
Aromatase binding	+	0.5620	56.20%
PPAR gamma	+	0.6720	67.20%
Honey bee toxicity	-	0.8666	86.66%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9256	92.56%

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	98.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.26%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.65%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.81%	90.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.55%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.13%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	85.11%	94.75%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.69%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.62%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.41%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.07%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44203548
• LOTUS: LTS0236451
• wikiData: Q75067051