Hispidone

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	e357abd3-f7e3-4d77-b9b1-a881631b628b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)	CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(C(C(OC5)(C)C)O)O)C)C)C
SMILES (Isomeric)	C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C
InChI	InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25+,28-,29+,30-/m1/s1
InChI Key	YIBXWXOYFGZLRU-VRUJEOEASA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₄
Molecular Weight	472.70 g/mol
Exact Mass	472.35526001 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	5.20
Atomic LogP (AlogP)	5.70
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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73891-72-2

(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(13,14,17,20S,23R,24S)-21,25-Epoxy-23,24-dihydroxylanost-7-en-3-one

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	+	0.9908	99.08%
Caco-2	-	0.5204	52.04%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8309	83.09%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.8740	87.40%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7360	73.60%
BSEP inhibitior	+	0.6302	63.02%
P-glycoprotein inhibitior	-	0.5825	58.25%
P-glycoprotein substrate	-	0.6542	65.42%
CYP3A4 substrate	+	0.6937	69.37%
CYP2C9 substrate	-	0.8226	82.26%
CYP2D6 substrate	-	0.7884	78.84%
CYP3A4 inhibition	-	0.8872	88.72%
CYP2C9 inhibition	-	0.7328	73.28%
CYP2C19 inhibition	-	0.8000	80.00%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9381	93.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5733	57.33%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9513	95.13%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6141	61.41%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6459	64.59%
skin sensitisation	-	0.8508	85.08%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4627	46.27%
Acute Oral Toxicity (c)	III	0.3717	37.17%
Estrogen receptor binding	+	0.7918	79.18%
Androgen receptor binding	+	0.7548	75.48%
Thyroid receptor binding	+	0.6574	65.74%
Glucocorticoid receptor binding	+	0.8467	84.67%
Aromatase binding	+	0.6703	67.03%
PPAR gamma	-	0.5147	51.47%
Honey bee toxicity	-	0.7474	74.74%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9867	98.67%

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	95.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.27%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.98%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.64%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.29%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.77%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.04%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.09%	94.00%

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.

Eurycoma longifolia

Onosma hispida

Phellodendron amurense

Toona ciliata

Trichilia hispida