Ingredient ID: NPC93556
Formula: C38H50O6
Common Name | n.a. |
IUPAC Name | n.a. |
Canonical SMILES | CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C |
Standard InCHI | InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m1/s1 |
Standard InCHIKey | QDKLRKZQSOQWJQ-AKAMJVKKSA-N |
Ingredient External Links | |
Plant-Ingredient Association Reference |
Database: UNPD [UNPD119828] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pimpinella magna | Pimpinella | Apiaceae | |
Garcinia intermedia | Garcinia | Clusiaceae |
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Ingredient ID: NPC92042
Formula: C30H20O10
Common Name | n.a. |
IUPAC Name | 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
Canonical SMILES | Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O |
Standard InCHI | InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m0/s1 |
Standard InCHIKey | YOGANETYFUQWIM-LMSSTIIKSA-N |
Ingredient External Links |
PubChem CID: 5480834 |
Plant-Ingredient Association Reference |
Database: UNPD [UNPD85084] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pimpinella magna | Pimpinella | Apiaceae | |
Garcinia intermedia | Garcinia | Clusiaceae |
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Ingredient ID: NPC78612
Formula: C13H10O5
Common Name | Pimpinellin |
IUPAC Name | 5,6-dimethoxyfuro[2,3-h]chromen-2-one |
Canonical SMILES | COc1c(OC)c2occc2c2c1ccc(=O)o2 |
Standard InCHI | InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 |
Standard InCHIKey | BQPRWZCEKZLBHL-UHFFFAOYSA-N |
Ingredient External Links |
PubChem CID: 4825 ZINC ID: ZINC000000898309 ChEMBL ID: CHEMBL1491809 |
Plant-Ingredient Association Reference |
Database: NPASS [NPC78612] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pinus krempfii | Pinus | Pinaceae | |
Zanthoxylum echinocarpum | Zanthoxylum | Rutaceae |
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Eleutherococcus senticosus | Eleutherococcus | Araliaceae |
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Trixis inula | Trixis | Asteraceae | |
Ambrosia arborescens | Ambrosia | Asteraceae | |
Heracleum maximum | Heracleum | Apiaceae |
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Heracleum mantegazzianum | Heracleum | Apiaceae |
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Pimpinella saxifraga | Pimpinella | Apiaceae |
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Garcinia parvifolia | Garcinia | Clusiaceae |
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Heracleum sphondylium | Heracleum | Apiaceae |
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Hansenia weberbaueriana | Hansenia | Apiaceae | |
Angelica dahurica | Angelica | Apiaceae |
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Heracleum yungningense | Heracleum | Apiaceae |
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Cyperus papyrus | Cyperus | Cyperaceae |
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Citrus reticulata | Citrus | Rutaceae |
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Schenkia spicata | Schenkia | Gentianaceae |
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Pimpinella magna | Pimpinella | Apiaceae | |
Ajania fastigiata | Ajania | Asteraceae | |
Quercus sessilis | Quercus | Fagaceae | |
Stellera chamaejasme | Stellera | Thymelaeaceae |
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Toddalia asiatica | Toddalia | Rutaceae |
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Angelica genuflexa | Angelica | Apiaceae |
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Antidesma membranaceum | Antidesma | Phyllanthaceae |
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Kniphofia tuckii | Kniphofia | Asphodelaceae | |
Patrinia villosa | Patrinia | Caprifoliaceae |
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Acanthus montanus | Acanthus | Acanthaceae |
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Annona haematantha | Annona | Annonaceae |
Ingredient ID: NPC71213
Formula: C30H20O11
Common Name | n.a. |
IUPAC Name | 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
Canonical SMILES | Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O |
Standard InCHI | InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1 |
Standard InCHIKey | GFWPWSNIXRDQJC-PXJZQJOASA-N |
Ingredient External Links |
PubChem CID: 12110448 |
Plant-Ingredient Association Reference |
Database: UNPD [UNPD148908] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Garcinia morella | Garcinia | Clusiaceae |
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Pimpinella magna | Pimpinella | Apiaceae | |
Aglaomorpha coronans | Aglaomorpha | Polypodiaceae |
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Garcinia intermedia | Garcinia | Clusiaceae |
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Ingredient ID: NPC30846
Formula: C38H50O7
Common Name | n.a. |
IUPAC Name | n.a. |
Canonical SMILES | CC(=CC[C@@H]1C[C@@]2(C/C=C(/[C@H](CC=C(C)C)O)C)C(=C(C(=O)[C@@](C1(C)C)(C2=O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)O)C |
Standard InCHI | InChI=1S/C38H50O7/c1-22(2)10-13-27-21-37(18-17-25(7)28(39)14-11-23(3)4)33(43)31(32(42)26-12-15-29(40)30(41)20-26)34(44)38(35(37)45,36(27,8)9)19-16-24(5)6/h10-12,15-17,20,27-28,39-41,43H,13-14,18-19,21H2,1-9H3/b25-17+/t27-,28+,37+,38-/m1/s1 |
Standard InCHIKey | ONKOOMBIYOLKEL-MCDUMTBSSA-N |
Ingredient External Links |
PubChem CID: NA ChEMBL ID: CHEMBL1629875 |
Plant-Ingredient Association Reference |
Database: UNPD [UNPD189119] Database: NPASS [NPC30846] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pimpinella magna | Pimpinella | Apiaceae | |
Garcinia intermedia | Garcinia | Clusiaceae |
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Ingredient ID: NPC304443
Formula: C12H8O4
Common Name | Isobergaptene |
IUPAC Name | 5-methoxyfuro[2,3-h]chromen-2-one |
Canonical SMILES | COc1cc2occc2c2c1ccc(=O)o2 |
Standard InCHI | InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 |
Standard InCHIKey | AJSPSRWWZBBIOR-UHFFFAOYSA-N |
Ingredient External Links |
PubChem CID: 68082 ZINC ID: ZINC000001846642 ChEMBL ID: CHEMBL141690 |
Plant-Ingredient Association Reference |
Database: NPASS [NPC304443] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pinus krempfii | Pinus | Pinaceae | |
Zanthoxylum echinocarpum | Zanthoxylum | Rutaceae |
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Trixis inula | Trixis | Asteraceae | |
Heracleum maximum | Heracleum | Apiaceae |
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Saposhnikovia divaricata | Saposhnikovia | Apiaceae |
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Pimpinella saxifraga | Pimpinella | Apiaceae |
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Garcinia parvifolia | Garcinia | Clusiaceae |
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Angelica pubescens | Angelica | Apiaceae |
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Hansenia weberbaueriana | Hansenia | Apiaceae | |
Heracleum yungningense | Heracleum | Apiaceae |
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Schenkia spicata | Schenkia | Gentianaceae |
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Ruta pinnata | Ruta | Rutaceae |
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Pimpinella magna | Pimpinella | Apiaceae | |
Quercus sessilis | Quercus | Fagaceae | |
Stellera chamaejasme | Stellera | Thymelaeaceae |
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Antidesma membranaceum | Antidesma | Phyllanthaceae |
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Kniphofia tuckii | Kniphofia | Asphodelaceae | |
Patrinia villosa | Patrinia | Caprifoliaceae |
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Acanthus montanus | Acanthus | Acanthaceae |
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Ingredient ID: NPC289358
Formula: C38H50O6
Common Name | Guttiferone A |
IUPAC Name | n.a. |
Canonical SMILES | CC(=CC[C@]12C[C@H](CC=C(C)C)[C@@]([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)CCC=C(C)C)C |
Standard InCHI | InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3/t28-,36+,37-,38+/m0/s1 |
Standard InCHIKey | QKKRBNPMUBNTPA-GHCWVHGPSA-N |
Ingredient External Links |
PubChem CID: NA ZINC ID: ZINC000005543718 ChEMBL ID: CHEMBL452483 |
Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC289358] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pimpinella magna | Pimpinella | Apiaceae | |
Garcinia livingstonei | Garcinia | Clusiaceae |
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Garcinia intermedia | Garcinia | Clusiaceae |
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Symphonia globulifera | Symphonia | Clusiaceae |
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Ingredient ID: NPC16331
Formula: C38H50O5
Common Name | n.a. |
IUPAC Name | n.a. |
Canonical SMILES | CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(CC=C(C)C)C[C@@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)O)C(=O)c1cccc(c1)O)C |
Standard InCHI | InChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39,41H,11,16,19-21,23H2,1-9H3/t29-,36-,37-,38+/m0/s1 |
Standard InCHIKey | BRKJGVUPNGKMRP-RHOXKHGNSA-N |
Ingredient External Links | |
Plant-Ingredient Association Reference |
Database: UNPD [UNPD190110] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pimpinella magna | Pimpinella | Apiaceae | |
Garcinia intermedia | Garcinia | Clusiaceae |
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Ingredient ID: NPC130591
Formula: C33H42O4
Common Name | 6-Epi-Clusianone |
IUPAC Name | n.a. |
Canonical SMILES | CC(=CC[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccccc1)CC=C(C)C)(C)C)C |
Standard InCHI | InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,35H,15,18-20H2,1-8H3/t25-,32-,33+/m0/s1 |
Standard InCHIKey | JXKKYQPCNJMAHZ-DZMJNENTSA-N |
Ingredient External Links |
PubChem CID: NA ChEMBL ID: CHEMBL1629877 |
Plant-Ingredient Association Reference |
Database: UNPD [UNPD120424] Database: NPASS [NPC130591] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pimpinella magna | Pimpinella | Apiaceae | |
Garcinia intermedia | Garcinia | Clusiaceae |
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Ingredient ID: NPC110855
Formula: C38H50O6
Common Name | n.a. |
IUPAC Name | n.a. |
Canonical SMILES | CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C |
Standard InCHI | InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m1/s1 |
Standard InCHIKey | KXTNVBQRLRYVCO-OGHRFRAUSA-N |
Ingredient External Links |
PubChem CID: 21125413 |
Plant-Ingredient Association Reference |
Database: UNPD [UNPD59418] |
Plant Name | Plant Genus | Plant Family | Plant Usage |
---|---|---|---|
Pimpinella magna | Pimpinella | Apiaceae | |
Garcinia intermedia | Garcinia | Clusiaceae |
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Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC110855 | C38H50O6 | 602.3607393 | 3.8728 | 4.98 | 8.882 | 4 | 2 | 100.9 | 8 | 4 | 44 | 1 | |
NPC130591 | C33H42O4 | 6-Epi-Clusianone | 502.31 | 4.4808 | 4.65 | 9.863 | 4 | 1 | 71.44 | 17 | 3 | 37 | 1 |
NPC16331 | C38H50O5 | 586.3658247 | 5.2527 | 5.09 | 10.194 | 4 | 2 | 91.67 | 11 | 3 | 43 | 2 | |
NPC289358 | C38H50O6 | Guttiferone A | 602.36 | 4.7924 | 4.98 | 9.66 | 4 | 3 | 111.9 | 23 | 3 | 44 | 2 |
NPC304443 | C12H8O4 | Isobergaptene | 216.04 | 0.0641 | 2.34 | 1.69 | 1 | 0 | 48.67 | 2 | 3 | 16 | 0 |
NPC30846 | C38H50O7 | 618.36 | 4.2193 | 4.87 | 7.525 | 5 | 4 | 132.13 | 24 | 3 | 45 | 2 | |
NPC71213 | C30H20O11 | 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | 556.1005615 | -4.3387 | 3.55 | 1.279 | 2 | 7 | 194.21 | 3 | 6 | 41 | 1 |
NPC78612 | C13H10O5 | Pimpinellin | 246.05 | 0.0123 | 2.34 | 1.246 | 1 | 0 | 57.9 | 4 | 3 | 18 | 0 |
NPC92042 | C30H20O10 | 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | 540.1056468 | -3.8784 | 3.66 | 1.813 | 2 | 6 | 173.98 | 3 | 6 | 40 | 1 |
NPC93556 | C38H50O6 | 602.3607393 | 4.4704 | 4.98 | 9.64 | 4 | 3 | 111.9 | 11 | 3 | 44 | 2 |