Baculiferin L

Details

• Internal ID: e5209c46-62c2-4027-92db-2f985112e252
• Taxonomy: Benzenoids > Naphthalenes > Phenylnaphthalenes
• IUPAC Name: 2-[10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic acid
• InChI: InChI=1S/C34H21NO12/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)24(42)9-16(14)33(27)46)30-15-8-23(41)25(43)10-17(15)34(47)28(32(30)35(31)11-26(44)45)13-2-4-19(37)21(39)6-13/h1-10,36-43H,11H2,(H,44,45)
• InChI Key: NBMZMDMAVHEATH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₁NO₁₂
• Molecular Weight: 635.50 g/mol
• Exact Mass: 635.10637511 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 4

Synonyms

• CHEMBL1214289
• 2-[bis(3,4-dihydroxyphenyl)-tetrahydroxy-dioxo-[?]yl]acetic acid
• [6,8-bis(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-5,9-dioxo-5,9-dihydro-7H-dibenzo[c,g]carbazol-7-yl]acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9508	95.08%
Caco-2	-	0.8776	87.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	+	0.5760	57.60%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9067	90.67%
BSEP inhibitior	+	0.8815	88.15%
P-glycoprotein inhibitior	-	0.5245	52.45%
P-glycoprotein substrate	-	0.9276	92.76%
CYP3A4 substrate	-	0.5640	56.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8952	89.52%
CYP3A4 inhibition	-	0.9604	96.04%
CYP2C9 inhibition	-	0.6520	65.20%
CYP2C19 inhibition	-	0.7773	77.73%
CYP2D6 inhibition	-	0.8012	80.12%
CYP1A2 inhibition	-	0.5233	52.33%
CYP2C8 inhibition	+	0.4567	45.67%
CYP inhibitory promiscuity	-	0.6681	66.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4360	43.60%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.6711	67.11%
Skin irritation	-	0.7840	78.40%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7077	70.77%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6429	64.29%
skin sensitisation	-	0.8397	83.97%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7647	76.47%
Acute Oral Toxicity (c)	III	0.6086	60.86%
Estrogen receptor binding	+	0.7985	79.85%
Androgen receptor binding	+	0.8120	81.20%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	+	0.7652	76.52%
Aromatase binding	-	0.4873	48.73%
PPAR gamma	+	0.8396	83.96%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9525	95.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.41%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.65%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.41%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.06%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.85%	80.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136199850
• LOTUS: LTS0017508
• wikiData: Q105176847