Ivorenoside B
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](OC(=O)[C@@]2(CCC(C3OC[C@]4([C@@H](O3)[C@H](O)C[C@]3([C@H]4CC[C@@]4([C@@H]3CC=C3[C@@]4(C)CC[C@@]4([C@H]3[C@H](O)C(CC4)(C)C)C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)(C)C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C2)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C72H112O22/c1-61(2)22-27-72(59(88)94-56-51(82)49(80)47(78)40(33-74)91-56)28-24-67(9)36(45(72)53(61)84)14-16-43-63(5)31-38(76)54-65(7,41(63)17-19-69(43,67)11)34-89-60(92-54)62(3,4)21-25-71(58(87)93-55-50(81)48(79)46(77)39(32-73)90-55)26-23-66(8)35(29-71)13-15-42-64(6)30-37(75)52(83)70(12,57(85)86)44(64)18-20-68(42,66)10/h13-14,37-56,60,73-84H,15-34H2,1-12H3,(H,85,86)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,60?,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1 |
| InChIKey | HJYKACCSQQWBTM-LVVSHJLFSA-N |
| Formula | C72H112O22 |
| HBA | 21 |
| HBD | 13 |
| MW | 1329.67 |
| Rotatable Bonds | 11 |
| TPSA | 369.58 |
| LogP | 4.71 |
| Number Rings | 12 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 94 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 1328.76 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Terminalia ivorensis | Combretaceae | Plantae | 578550 |
Showing of synonyms
SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC(C4)(C(=O)OC5CCCCO5)CCCC(OC6)OC(CC7)C6C(CC8)C7C(CC9)C8C(CC1)C=9C(CCCC2)C12C(=O)OC1CCCCO1
Level: 3
Mol. Weight: 1329.67 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C7C(CC6)OC(OC7)CCCC(C8)CCC(C8=9)C1C(CC9)C2C(CC1)CCCC2
Level: 2
Mol. Weight: 1329.67 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC(C4)(C(=O)OC5CCCCO5)CCCC(OC6)OC(CC7)C6C(CC8)C7C(CC9)C8C(C1=9)CCC2C1CCCC2
Level: 2
Mol. Weight: 1329.67 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC(C4)CCCC(OC5)OC(CC6)C5C(CC7)C6C(CC8)C7C(C=89)CCC1C9CCCC1
Level: 1
Mol. Weight: 1329.67 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)C7C(CC6)OCOC7
Level: 1
Mol. Weight: 1329.67 g/mol
SMILES: O1CCCCC1OC(=O)C(C2)CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 1329.67 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)C6C(CC5)OCOC6
Level: 0
Mol. Weight: 1329.67 g/mol
SMILES: C1CCCC(C1=2)C3C(CC2)C4C(CC3)CCCC4
Level: 0
Mol. Weight: 1329.67 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1329.67 g/mol
Absorption
- Caco-2 (logPapp)
- -6.04
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 652275028767802.8
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 85244664745614140
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.91
- Plasma Protein Binding
- 105.09
- 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
- Non-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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 3.58
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1982597822002892.2
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -809518443.64
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -154714970418401200000
- Rat (Acute)
- 124700.54
- Rat (Chronic Oral)
- 331850120483.01
- Fathead Minnow
- 195294621190067500
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 17401145356891482000
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -9673299439964.607
- Log(P)
- -1126086249.62
- Log S
- -5.28
- Log(Vapor Pressure)
- -573010779118459140
- Melting Point
- -174117437499.96
- pKa Acid
- -4175287672260330.0
- pKa Basic
- -33590056668757.12
No predicted protein targets found for this compound.