Multiflorenol

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	18da117b-e883-4672-bcd6-8f6f05575ed3
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
SMILES (Canonical)	CC1(CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C
SMILES (Isomeric)	C[C@@]12CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]1CC(CC2)(C)C)C)(CC[C@@H](C5(C)C)O)C)C
InChI	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1
InChI Key	ZDFUASMRJUVZJP-GIIHIBIBSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O
Molecular Weight	426.70 g/mol
Exact Mass	426.386166214 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	9.20
Atomic LogP (AlogP)	8.17
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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2270-62-4

UNII-S2TU3PU8DO

S2TU3PU8DO

(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol

26-Norolean-7-en-3-ol, 13-methyl-, (3b,13a,14b)-

DTXSID50177231

AKOS040755244

D:C-FRIEDOOLEAN-7-EN-3.BETA.-OL

D:C-FRIEDOOLEAN-7-EN-3-OL, (3.BETA.)-

Q27288503

There are more than 10 synonyms. If you wish to see them all click here.

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	+	1.0000	100.00%
Caco-2	+	0.6874	68.74%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5374	53.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9680	96.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7895	78.95%
P-glycoprotein inhibitior	-	0.8230	82.30%
P-glycoprotein substrate	-	0.8854	88.54%
CYP3A4 substrate	+	0.6318	63.18%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.7983	79.83%
CYP2C19 inhibition	-	0.6636	66.36%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8575	85.75%
CYP2C8 inhibition	-	0.7167	71.67%
CYP inhibitory promiscuity	-	0.7882	78.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9154	91.54%
Skin irritation	+	0.6645	66.45%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7635	76.35%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	+	0.6420	64.20%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6957	69.57%
Acute Oral Toxicity (c)	III	0.8299	82.99%
Estrogen receptor binding	+	0.8316	83.16%
Androgen receptor binding	+	0.6741	67.41%
Thyroid receptor binding	+	0.7109	71.09%
Glucocorticoid receptor binding	+	0.8517	85.17%
Aromatase binding	+	0.6619	66.19%
PPAR gamma	+	0.6050	60.50%
Honey bee toxicity	-	0.8857	88.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9875	98.75%

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
CHEMBL221	P23219	Cyclooxygenase-1	95.82%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.99%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.49%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.96%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.82%	94.78%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.06%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.07%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.03%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.57%	98.95%

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.