(+)-Isohopeaphenol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7db03cef-5fe5-4404-af20-da466c64d9b3
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	(1R,8S,9R,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8S,9R,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
SMILES (Canonical)	C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
SMILES (Isomeric)	C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@@H]7[C@H](C8=C(C=C(C=C8O)O)[C@H]9[C@@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
InChI	InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53+,54+,55-,56-/m0/s1
InChI Key	YQQUILZPDYJDQJ-VHQOTMCHSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₅₆H₄₂O₁₂
Molecular Weight	906.90 g/mol
Exact Mass	906.26762677 g/mol
Topological Polar Surface Area (TPSA)	221.00 Å²
XlogP	9.10
Atomic LogP (AlogP)	10.43
H-Bond Acceptor	12
H-Bond Donor	10
Rotatable Bonds	5

Synonyms

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(+)-Isohopeaphenol

BDBM50362642

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	-	0.8844	88.44%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6549	65.49%
OATP2B1 inhibitior	-	0.5594	55.94%
OATP1B1 inhibitior	+	0.7754	77.54%
OATP1B3 inhibitior	-	0.2844	28.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8642	86.42%
P-glycoprotein inhibitior	+	0.7126	71.26%
P-glycoprotein substrate	-	0.8893	88.93%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	+	0.4927	49.27%
CYP3A4 inhibition	+	0.6046	60.46%
CYP2C9 inhibition	+	0.8654	86.54%
CYP2C19 inhibition	+	0.8323	83.23%
CYP2D6 inhibition	-	0.8061	80.61%
CYP1A2 inhibition	+	0.8273	82.73%
CYP2C8 inhibition	+	0.6942	69.42%
CYP inhibitory promiscuity	+	0.9045	90.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4530	45.30%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8200	82.00%
Skin irritation	+	0.5182	51.82%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8486	84.86%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.7943	79.43%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5826	58.26%
Acute Oral Toxicity (c)	III	0.4055	40.55%
Estrogen receptor binding	+	0.8109	81.09%
Androgen receptor binding	+	0.7908	79.08%
Thyroid receptor binding	+	0.6700	67.00%
Glucocorticoid receptor binding	+	0.5895	58.95%
Aromatase binding	-	0.5402	54.02%
PPAR gamma	+	0.7475	74.75%
Honey bee toxicity	-	0.8576	85.76%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9554	95.54%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.57%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.95%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.12%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.01%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.78%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.87%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.