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Urs-12-ene-3-beta, 28-diol
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 |
| InChIKey | XUARCIYIVXVTAE-ZAPOICBTSA-N |
| Formula | C30H50O2 |
| HBA | 2 |
| HBD | 2 |
| MW | 442.73 |
| Rotatable Bonds | 1 |
| TPSA | 40.46 |
| LogP | 7.0 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 442.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cylicodiscus gabunensis | Mimosaceae | Plantae | 204972 |
Showing of synonyms
Urs-12-ene-3-beta, 28-diol
Uvaol
Urs-12-ene-3beta,28-diol
Urs-12-ene-3,28-diol
UNII-W599R31ROT
UVALOL
W599R31ROT
EINECS 208-888-3
(3beta)-Urs-12-ene-3,28-diol
NSC 159627
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
3,28-DIHYDROXYURS-12-ENE
NSC-159627
(3.beta.)-Urs-12-ene-3,28-diol
URS-12-EN-3.BETA.,28-DIOL
URS-12-ENE-3.BETA.,28-DIOL
3.BETA.,28-DIHYDROXYURS-12-ENE
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
Urs-12-ene-3 beta,28-diol
(3 beta)-urs-12-ene-3,28-diol
URS-12-EN-3BETA,28-DIOL
3BETA,28-DIHYDROXYURS-12-ENE
Xuarciyivxvtae-uhfffaoysa-n
545-46-0
Urs-12-ene-3,28-diol, (3b)-
MFCD00009620
CHEMBL399873
CHEBI:67894
(3ss)-Urs-12-ene-3,28-diol
3,28-Dixydroxyurs-12-ene
3ss,28-Dihydroxyurs-12-ene
Urs-12-ene-3,28-diol, (3.beta.)-
Uvaol (AS)
Uvaol, >=95%
SCHEMBL337913
BCBcMAP01_000233
3beta,28-Dihydroxy-ursa-12-en
XUARCIYIVXVTAE-ZAPOICBTSA-N
3-beta,28-Dihydroxy-urs-12-ene
HY-N1109
BDBM50218196
S9551
AKOS016036269
FU66007
SMP1_000309
AS-84026
DA-68511
Urs-12-ene-3,28-diol, (3.beta.)
1ST001408
CS-0016397
NS00043850
SR-05000002219
SR-05000002219-2
Q27136369
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14bR)-8a-Hydroxymethyl-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-ol
Pubchem:
92802
Cas:
545-46-0
Zinc:
ZINC000003978797
Chebi:
67894
Nmrshiftdb2:
60026793
Metabolights:
MTBLC67894
Chembl:
CHEMBL399873
Bindingdb:
50218196
CPRiL:
81756
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 442.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.9
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.47
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.54
- Plasma Protein Binding
- 82.0
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 13.13
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.03
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.58
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.7
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -66.93
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 1.34
- Fathead Minnow
- 3.89
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 421.03
- Hydration Free Energy
- -2.87
- Log(D) at pH=7.4
- 6.69
- Log(P)
- 7.12
- Log S
- -6.71
- Log(Vapor Pressure)
- -8.48
- Melting Point
- 220.98
- pKa Acid
- 12.47
- pKa Basic
- 7.74
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7334 |