Takanawaene B

Details

• Internal ID: b5d4dec7-3948-465f-85a6-e2bb92f3ba79
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (17Z,19Z,21Z,23Z,25Z)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
• InChI: InChI=1S/C32H52O8/c1-5-31-22(2)15-12-10-8-6-7-9-11-13-18-28(36)23(3)29(37)21-27(35)19-25(33)16-14-17-26(34)20-30(38)24(4)32(39)40-31/h6-13,15,18,22-31,33-38H,5,14,16-17,19-21H2,1-4H3/b7-6-,10-8-,11-9-,15-12-,18-13-
• InChI Key: LFAOELCAMFCKNU-DISGBCGLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₈
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.36621861 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8938	89.38%
Caco-2	-	0.8170	81.70%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6998	69.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8359	83.59%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6604	66.04%
P-glycoprotein inhibitior	-	0.4710	47.10%
P-glycoprotein substrate	-	0.6361	63.61%
CYP3A4 substrate	+	0.5722	57.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8781	87.81%
CYP3A4 inhibition	+	0.5236	52.36%
CYP2C9 inhibition	-	0.9189	91.89%
CYP2C19 inhibition	-	0.6615	66.15%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.9031	90.31%
CYP2C8 inhibition	-	0.8660	86.60%
CYP inhibitory promiscuity	-	0.9236	92.36%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7522	75.22%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.9442	94.42%
Skin irritation	-	0.6361	63.61%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8446	84.46%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7182	71.82%
skin sensitisation	-	0.8159	81.59%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6870	68.70%
Acute Oral Toxicity (c)	III	0.5644	56.44%
Estrogen receptor binding	+	0.7535	75.35%
Androgen receptor binding	-	0.5146	51.46%
Thyroid receptor binding	+	0.5417	54.17%
Glucocorticoid receptor binding	+	0.6128	61.28%
Aromatase binding	-	0.5418	54.18%
PPAR gamma	+	0.5897	58.97%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8871	88.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.78%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.25%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.48%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.42%	99.23%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.37%	98.46%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.47%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.37%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.48%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.28%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101248602
• LOTUS: LTS0169724
• wikiData: Q77504890