19 Known Ingredients in Total
Unique ingredients have been isolated from this plant.
Plant-Ingredients Associations were manually curated from publications or collected from other databases.
5 Ingredients with Available Activity
Unique ingredients have activity data available.
Ingredient Structrual Cards
Ingredient ID: NPC99374
Formula: C20H27NO2
Ingredient ID: NPC99374
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | C=C1CC23C[C@@]4(O)N5C6C2CC1C(C3C16C4C(C5)(C)CCC1)O |
| Standard InCHI | InChI=1S/C20H27NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-16,22-23H,1,3-9H2,2H3/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 |
| Standard InCHIKey | YKBXNPOUSBTDDB-JSIJKJKTSA-N |
| Ingredient External Links |
PubChem CID: 5321445 |
| Plant-Ingredient Association Reference |
Database: TCMID [20160] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Spiraea japonica | Spiraea | Rosaceae |
 |
Ingredient ID: NPC7987
Formula: C20H25NO2
Ingredient ID: NPC7987
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | C=C1CC23C[C@@]4(O)N5C6C2CC1C(=O)C3C16C4C(C5)(C)CCC1 |
| Standard InCHI | InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11?,12?,14?,15?,16?,17?,18?,19?,20-/m0/s1 |
| Standard InCHIKey | YWJLOJZDBLDKSA-DWOQJYHUSA-N |
| Ingredient External Links |
PubChem CID: 5321444 |
| Plant-Ingredient Association Reference |
Database: TCMID [20159] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Ziziphus jujuba | Ziziphus | Rhamnaceae |
 |
| Spiraea japonica | Spiraea | Rosaceae |
|
Ingredient ID: NPC74749
Formula: C23H20O6
Ingredient ID: NPC74749
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CC(=O)O[C@@H]1[C@H]2[C@@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1 |
| Standard InCHI | InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21+,22+/m0/s1 |
| Standard InCHIKey | XTIQPKJOGKMOSY-KSEOMHKRSA-N |
| Ingredient External Links |
PubChem CID: 156341 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD181040] Database: NPASS [NPC74749] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC37011
Formula: C22H31NO3
Ingredient ID: NPC37011
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | O[C@@H]1C2OC3C4([C@H]1[C@](C)(CCC4)C1N3CCO1)[C@H]1C32CCC(C(=C)C3)C1 |
| Standard InCHI | InChI=1S/C22H31NO3/c1-12-11-21-7-4-13(12)10-14(21)22-6-3-5-20(2)16(22)15(24)17(21)26-19(22)23-8-9-25-18(20)23/h13-19,24H,1,3-11H2,2H3/t13?,14-,15+,16-,17?,18?,19?,20+,21?,22?/m1/s1 |
| Standard InCHIKey | XQRWXENQNKKAIJ-HPSJIOROSA-N |
| Ingredient External Links |
PubChem CID: 22524506 |
| Plant-Ingredient Association Reference |
Database: TCMID [20164] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Spiraea japonica | Spiraea | Rosaceae |
|
Ingredient ID: NPC300596
Formula: C16H10N2O2
Ingredient ID: NPC300596
| Common Name | Indirubin |
| IUPAC Name | (3Z)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one |
| Canonical SMILES | O=C1/C(=C2/C(=Nc3c2cccc3)O)/Nc2c1cccc2 |
| Standard InCHI | InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- |
| Standard InCHIKey | CRDNMYFJWFXOCH-YPKPFQOOSA-N |
| Ingredient External Links |
PubChem CID: 5318433 ZINC ID: ZINC000018825333 ChEMBL ID: CHEMBL1276127 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC300596] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Isatis indigotica | Isatis | Brassicaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC298093
Formula: C23H22O6
Ingredient ID: NPC298093
| Common Name | Rotenone |
| IUPAC Name | n.a. |
| Canonical SMILES | COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C |
| Standard InCHI | InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 |
| Standard InCHIKey | JUVIOZPCNVVQFO-HBGVWJBISA-N |
| Ingredient External Links |
PubChem CID: 6758 ChEMBL ID: CHEMBL429023 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD43405] Database: NPASS [NPC298093] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Cordia americana | Cordia | Cordiaceae | |
| Patrinia scabra | Patrinia | Caprifoliaceae |
|
| Indigofera spicata | Indigofera | Fabaceae |
|
| Neorautanenia mitis | Neorautanenia | Fabaceae |
|
| Erycibe expansa | Erycibe | Convolvulaceae |
|
| Pedicularis semitorta | Pedicularis | Orobanchaceae | |
| Isodon rubescens | Isodon | Lamiaceae | |
| derris malaccensis plain | Derris | Fabaceae | |
| Scopolia japonica | Scopolia | Solanaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Achillea cretica | Achillea | Asteraceae | |
| Glycosmis montana | Glycosmis | Rutaceae |
|
| Eupatorium riparium | Eupatorium | Asteraceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC284743
Formula: C23H22O7
Ingredient ID: NPC284743
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | COc1cc2c(cc1OC)OC[C@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C |
| Standard InCHI | InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23+/m0/s1 |
| Standard InCHIKey | AQBZCCQCDWNNJQ-WMZHIEFXSA-N |
| Ingredient External Links |
PubChem CID: 92296469 ZINC ID: ZINC000006394172 |
| Plant-Ingredient Association Reference |
Database: UNPD [] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC273959
Formula: C23H22O7
Ingredient ID: NPC273959
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C[C@@H](Oc2cc1O)C(=C)C |
| Standard InCHI | InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1 |
| Standard InCHIKey | ZPEHYKMRUBEPSQ-XMCHAPAWSA-N |
| Ingredient External Links |
PubChem CID: 442824 ZINC ID: ZINC000003979083 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC273959] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Derris malaccensis | Derris | Fabaceae |
|
| Rubia cordifolia | Rubia | Rubiaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC264571
Formula: C21H27NO2
Ingredient ID: NPC264571
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | C=C1CC23CC(=O)C4C56C3C(=O)C1CC2C5N(C)CC4(C)CCC6 |
| Standard InCHI | InChI=1S/C21H27NO2/c1-11-8-20-9-14(23)16-19(2)5-4-6-21(16)17(20)15(24)12(11)7-13(20)18(21)22(3)10-19/h12-13,16-18H,1,4-10H2,2-3H3 |
| Standard InCHIKey | ZBRBSDOJAJXCKQ-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 5321447 |
| Plant-Ingredient Association Reference |
Database: TCMID [20162] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Spiraea japonica | Spiraea | Rosaceae |
|
Ingredient ID: NPC254416
Formula: C14H17NO6
Ingredient ID: NPC254416
| Common Name | n.a. |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol |
| Canonical SMILES | OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1 |
| Standard InCHIKey | XVARCVCWNFACQC-RKQHYHRCSA-N |
| Ingredient External Links |
PubChem CID: 441564 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD172497] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Swertia calycina | Swertia | Gentianaceae | |
| Isatis indigotica | Isatis | Brassicaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Isatis tinctoria | Isatis | Brassicaceae |
|
| Baphicacanthus cusia | Baphicacanthus | Acanthaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Persicaria perfoliata | Persicaria | Polygonaceae |
|
| Geijera parviflora | Geijera | Rutaceae | |
| Persicaria tinctoria | Persicaria | Polygonaceae |
|
Ingredient ID: NPC243214
Formula: C24H33NO4
Ingredient ID: NPC243214
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CC(=O)O[C@@H]1C2OC3C4([C@H]1[C@](C)(CCC4)C1N3CCO1)[C@H]1C32CCC(C(=C)C3)C1 |
| Standard InCHI | InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15?,16-,17+,18-,19?,20?,21?,22+,23?,24?/m1/s1 |
| Standard InCHIKey | HSZMQRORNAEJTB-LPAJSYIRSA-N |
| Ingredient External Links |
PubChem CID: 22524505 |
| Plant-Ingredient Association Reference |
Database: TCMID [20163] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Spiraea japonica | Spiraea | Rosaceae |
|
Ingredient ID: NPC231893
Formula: C23H22O6
Ingredient ID: NPC231893
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C |
| Standard InCHI | InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20-/m0/s1 |
| Standard InCHIKey | ORDAZKGHSNRHTD-PMACEKPBSA-N |
| Ingredient External Links |
PubChem CID: 92211494 ZINC ID: ZINC000003978989 |
| Plant-Ingredient Association Reference |
Database: UNPD [] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC209389
Formula: C16H10N2O2
Ingredient ID: NPC209389
| Common Name | Indigo |
| IUPAC Name | (2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one |
| Canonical SMILES | O=C1c2ccccc2N/C/1=C1/Nc2c(C1=O)cccc2 |
| Standard InCHI | InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ |
| Standard InCHIKey | COHYTHOBJLSHDF-BUHFOSPRSA-N |
| Ingredient External Links |
PubChem CID: 5318432 ZINC ID: ZINC000100014196 ChEMBL ID: CHEMBL599552 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC209389] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Isatis indigotica | Isatis | Brassicaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Isatis tinctoria | Isatis | Brassicaceae |
|
| Baphicacanthus cusia | Baphicacanthus | Acanthaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae | |
| Persicaria tinctoria | Persicaria | Polygonaceae |
|
Ingredient ID: NPC208956
Formula: C24H20O7
Ingredient ID: NPC208956
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CC(=O)O[C@H]1C(C)(C)OC(=O)[C@]21COc1c2c2oc(cc(=O)c2cc1)c1ccccc1 |
| Standard InCHI | InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m0/s1 |
| Standard InCHIKey | QSNBHLXYLHVCLT-XUZZJYLKSA-N |
| Ingredient External Links | |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD12056] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC190141
Formula: C21H20O12
Ingredient ID: NPC190141
| Common Name | n.a. |
| IUPAC Name | 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Canonical SMILES | OCC1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13?,15-,17?,19?,21-/m1/s1 |
| Standard InCHIKey | OIUBYZLTFSLSBY-CHJOGEPZSA-N |
| Ingredient External Links |
PubChem CID: 44259230 |
| Plant-Ingredient Association Reference |
Database: TCMID [25265] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Spiraea japonica | Spiraea | Rosaceae |
|
Ingredient ID: NPC180340
Formula: C23H20O6
Ingredient ID: NPC180340
| Common Name | Dehydrodeguelin |
| IUPAC Name | n.a. |
| Canonical SMILES | COc1cc2c(cc1OC)OCc1c2c(=O)c2c(o1)c1C=CC(Oc1cc2)(C)C |
| Standard InCHI | InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3 |
| Standard InCHIKey | NGQVFILFHVPLFE-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 3083803 ZINC ID: ZINC000013434200 ChEMBL ID: CHEMBL465673 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC180340] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Cordia americana | Cordia | Cordiaceae | |
| Curcuma longa | Curcuma | Zingiberaceae |
 |
| Pedicularis semitorta | Pedicularis | Orobanchaceae | |
| Geum japonicum | Geum | Rosaceae |
|
| derris malaccensis plain | Derris | Fabaceae | |
| Scopolia japonica | Scopolia | Solanaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Achillea cretica | Achillea | Asteraceae | |
| Glycosmis montana | Glycosmis | Rutaceae |
|
| Eupatorium riparium | Eupatorium | Asteraceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Curcuma zedoaria | Curcuma | Zingiberaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC165549
Formula: C23H22O6
Ingredient ID: NPC165549
| Common Name | Deguelin |
| IUPAC Name | n.a. |
| Canonical SMILES | COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C |
| Standard InCHI | InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 |
| Standard InCHIKey | ORDAZKGHSNRHTD-UXHICEINSA-N |
| Ingredient External Links |
PubChem CID: 107935 ZINC ID: ZINC000003978987 ChEMBL ID: CHEMBL393417 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC165549] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Cordia americana | Cordia | Cordiaceae | |
| Amorpha fruticosa | Amorpha | Fabaceae |
|
| Erycibe expansa | Erycibe | Convolvulaceae |
|
| Pedicularis semitorta | Pedicularis | Orobanchaceae | |
| derris malaccensis plain | Derris | Fabaceae | |
| Scopolia japonica | Scopolia | Solanaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Achillea cretica | Achillea | Asteraceae | |
| Glycosmis montana | Glycosmis | Rutaceae |
|
| Eupatorium riparium | Eupatorium | Asteraceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC110233
Formula: C27H30O14
Ingredient ID: NPC110233
| Common Name | n.a. |
| IUPAC Name | 3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one |
| Canonical SMILES | O[C@H]1[C@H](Oc2ccc(cc2)c2oc3cc(O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)cc(c3c(=O)c2O)O)O[C@H]([C@@H]([C@H]1O)O)C |
| Standard InCHI | InChI=1S/C27H30O14/c1-9-17(29)20(32)23(35)26(37-9)39-12-5-3-11(4-6-12)25-22(34)19(31)16-14(28)7-13(8-15(16)41-25)40-27-24(36)21(33)18(30)10(2)38-27/h3-10,17-18,20-21,23-24,26-30,32-36H,1-2H3/t9-,10-,17-,18-,20+,21+,23+,24+,26-,27-/m0/s1 |
| Standard InCHIKey | ZIJRKPBPPDDSDC-QUNFJXJJSA-N |
| Ingredient External Links |
PubChem CID: 101422383 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD144562] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Crotalaria paniculata | Crotalaria | Fabaceae |
|
| Allium macrostemon | Allium | Amaryllidaceae |
|
| Spiraea japonica | Spiraea | Rosaceae |
|
| Geijera parviflora | Geijera | Rutaceae |
Ingredient ID: NPC103522
Formula: C22H29NO3
Ingredient ID: NPC103522
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CC(=O)OC1C2CC3C4(C1C15CCCC6(C5[C@@](C4)(N(C31)C6)O)C)CC2=C |
| Standard InCHI | InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22-/m0/s1 |
| Standard InCHIKey | DWUXLTHMRXTVCJ-RDWLVGASSA-N |
| Ingredient External Links |
PubChem CID: 5321446 |
| Plant-Ingredient Association Reference |
Database: TCMID [20161] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Spiraea japonica | Spiraea | Rosaceae |
|
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NPC103522 | C22H29NO3 | 355.2147438 | -1.0092 | 3.44 | 2.635 | 4 | 1 | 49.77 | 2 | 4 | 26 | 0 | |
| NPC110233 | C27H30O14 | 3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one | 578.1635556 | -4.8347 | 2.89 | 1.105 | 10 | 8 | 225.06 | 5 | 5 | 41 | 1 |
| NPC165549 | C23H22O6 | Deguelin | 394.14 | 0.0487 | 3.33 | 2.551 | 1 | 0 | 63.22 | 6 | 5 | 29 | 0 |
| NPC180340 | C23H20O6 | Dehydrodeguelin | 392.13 | 0.0692 | 3.33 | 3.204 | 1 | 0 | 63.22 | 6 | 5 | 29 | 0 |
| NPC190141 | C21H20O12 | 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one | 464.0954761 | -4.5481 | 2.45 | -0.156 | 7 | 8 | 206.6 | 4 | 4 | 33 | 1 |
| NPC208956 | C24H20O7 | 420.120903 | -0.6445 | 3.33 | 4.368 | 5 | 0 | 88.13 | 3 | 5 | 31 | 0 | |
| NPC209389 | C16H10N2O2 | Indigo | 262.07 | -1.7942 | 2.78 | 4.628 | 4 | 2 | 58.2 | 0 | 4 | 20 | 0 |
| NPC231893 | C23H22O6 | 394.1416384 | 0.0487 | 3.33 | 2.551 | 1 | 0 | 63.22 | 2 | 5 | 29 | 0 | |
| NPC243214 | C24H33NO4 | 399.2409585 | -0.0394 | 3.55 | 3.903 | 5 | 0 | 48 | 2 | 3 | 29 | 0 | |
| NPC254416 | C14H17NO6 | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol | 295.1055873 | -2.6276 | 2.23 | 0.379 | 6 | 5 | 115.17 | 3 | 3 | 21 | 0 |
| NPC264571 | C21H27NO2 | 325.2041791 | -0.7564 | 3.44 | 1.258 | 3 | 0 | 37.38 | 0 | 4 | 24 | 0 | |
| NPC273959 | C23H22O7 | 410.136553 | -0.3076 | 3.22 | 1.113 | 1 | 1 | 83.45 | 7 | 5 | 30 | 0 | |
| NPC284743 | C23H22O7 | 410.136553 | -0.5518 | 3.22 | 2.033 | 2 | 1 | 83.45 | 2 | 5 | 30 | 0 | |
| NPC298093 | C23H22O6 | Rotenone | 394.14 | 0.1527 | 3.33 | 2.076 | 1 | 0 | 63.22 | 6 | 5 | 29 | 0 |
| NPC300596 | C16H10N2O2 | Indirubin | 262.07 | -0.9404 | 2.78 | 4.524 | 4 | 2 | 61.69 | 1 | 4 | 20 | 0 |
| NPC37011 | C22H31NO3 | 357.2303939 | -0.4185 | 3.44 | 3.163 | 4 | 1 | 41.93 | 0 | 3 | 26 | 0 | |
| NPC74749 | C23H20O6 | 392.1259884 | -0.5232 | 3.33 | 5.075 | 4 | 0 | 71.06 | 6 | 5 | 29 | 1 | |
| NPC7987 | C20H25NO2 | 311.188529 | -0.9938 | 3.33 | 1.592 | 3 | 1 | 40.54 | 0 | 4 | 23 | 0 | |
| NPC99374 | C20H27NO2 | 313.2041791 | -1.3883 | 3.33 | 1.895 | 3 | 2 | 43.7 | 0 | 4 | 23 | 0 |
Download Data
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