Hermandiol

Details

• Internal ID: 896913d2-62f4-40e4-864e-c8d3206f1e6d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: (8S)-8-(1,2-dihydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
• SMILES (Canonical): CC(CO)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
• SMILES (Isomeric): CC(CO)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
• InChI: InChI=1S/C14H14O5/c1-14(17,7-15)11-6-9-10(18-11)4-2-8-3-5-12(16)19-13(8)9/h2-5,11,15,17H,6-7H2,1H3/t11-,14?/m0/s1
• InChI Key: QWQZTILKTKQJTA-ZSOXZCCMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9473	94.73%
Caco-2	-	0.8305	83.05%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7147	71.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8071	80.71%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.8274	82.74%
CYP3A4 substrate	-	0.5665	56.65%
CYP2C9 substrate	-	0.6381	63.81%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9172	91.72%
CYP2C9 inhibition	-	0.8887	88.87%
CYP2C19 inhibition	-	0.8145	81.45%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	-	0.7271	72.71%
CYP2C8 inhibition	-	0.8615	86.15%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5194	51.94%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9384	93.84%
Skin irritation	-	0.7466	74.66%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	+	0.6163	61.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6568	65.68%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6834	68.34%
skin sensitisation	-	0.8448	84.48%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6208	62.08%
Acute Oral Toxicity (c)	III	0.5739	57.39%
Estrogen receptor binding	+	0.7841	78.41%
Androgen receptor binding	+	0.5931	59.31%
Thyroid receptor binding	-	0.6309	63.09%
Glucocorticoid receptor binding	+	0.6047	60.47%
Aromatase binding	+	0.6088	60.88%
PPAR gamma	+	0.8220	82.20%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9563	95.63%

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	94.93%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.95%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.20%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.52%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.24%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%

Plants that contains it

• Duboisia myoporoides
• Pleurospermum rivulorum

Cross-Links

• PubChem: 5318019
• NPASS: NPC211454
• LOTUS: LTS0239626
• wikiData: Q105160802