Malibatol

Details

• Internal ID: 3339b7a7-3c71-4c4a-95b4-02ba86804d46
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (8R,9R)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaene-4,6,9,12-tetrol
• SMILES (Canonical): C1=CC(=CC=C1C2C(C3=C4C(=CC(=C3)O)OC(=C4C5=C2C(=CC(=C5)O)O)C6=CC=C(C=C6)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@H](C3=C4C(=CC(=C3)O)OC(=C4C5=C2C(=CC(=C5)O)O)C6=CC=C(C=C6)O)O)O
• InChI: InChI=1S/C28H20O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,27,29-34H/t23-,27+/m1/s1
• InChI Key: GCOPXRXOORFRHV-KCWPFWIISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₀O₇
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.12090297 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	-	0.9043	90.43%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	+	0.5774	57.74%
OATP1B1 inhibitior	+	0.7895	78.95%
OATP1B3 inhibitior	-	0.3378	33.78%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7624	76.24%
P-glycoprotein inhibitior	-	0.6286	62.86%
P-glycoprotein substrate	-	0.7163	71.63%
CYP3A4 substrate	+	0.5979	59.79%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	+	0.3776	37.76%
CYP3A4 inhibition	+	0.5280	52.80%
CYP2C9 inhibition	+	0.8315	83.15%
CYP2C19 inhibition	+	0.8416	84.16%
CYP2D6 inhibition	-	0.8469	84.69%
CYP1A2 inhibition	+	0.8607	86.07%
CYP2C8 inhibition	+	0.9506	95.06%
CYP inhibitory promiscuity	+	0.9212	92.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4584	45.84%
Eye corrosion	-	0.9889	98.89%
Eye irritation	+	0.6840	68.40%
Skin irritation	+	0.5289	52.89%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3949	39.49%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8034	80.34%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7809	78.09%
Acute Oral Toxicity (c)	III	0.4139	41.39%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.8422	84.22%
Thyroid receptor binding	+	0.7263	72.63%
Glucocorticoid receptor binding	+	0.8348	83.48%
Aromatase binding	+	0.7466	74.66%
PPAR gamma	+	0.8956	89.56%
Honey bee toxicity	-	0.7573	75.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9646	96.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	97.34%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL3194	P02766	Transthyretin	94.21%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.87%	99.15%
CHEMBL3038469	P24941	CDK2/Cyclin A	93.24%	91.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.06%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.62%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.80%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.43%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.87%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.80%	96.09%
CHEMBL3438	Q05513	Protein kinase C zeta	82.77%	88.48%
CHEMBL4530	P00488	Coagulation factor XIII	81.97%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.87%	91.49%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.70%	85.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.37%	97.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.88%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.67%	99.17%

Plants that contains it

• Acacia adunca
• Adiantum philippense
• Aldama incana
• Annona cornifolia
• Artemisia pedemontana subsp. assoana
• Astragalus sempervirens
• Calostephane divaricata
• Caragana aurantiaca
• Chaenomeles sinensis
• Dumortiera hirsuta
• Echeveria secunda
• Eucalyptus melliodora
• Gnetum latifolium
• Goniothalamus malayanus
• Hedysarum inundatum
• Hopea malibato
• Hopea parviflora
• Hopea utilis
• Hypericum laricifolium
• Ipomoea digitata
• Lepisorus ussuriensis
• Lysimachia mauritiana
• Marrubium anisodon
• Naucleopsis ternstroemiiflora
• Ocotea pittieri
• Pastinaca sativa
• Peltostigma guatemalense
• Premna odorata
• Rauvolfia vomitoria
• Rhodanthe chlorocephala subsp. rosea
• Rumex maritimus
• Salvia syriaca
• Scutellaria amoena
• Solanum laxum
• Swertia franchetiana
• Vaccinium oxycoccos
• Vitis vinifera
• Wikstroemia retusa
• Zanthoxylum tetraspermum

Cross-Links

• PubChem: 102417404
• NPASS: NPC27373
• LOTUS: LTS0259877
• wikiData: Q105006374