CMAUP Plant Ingredients

23 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.

12 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC94650
Formula: C22H32O6

Common Name	Isoscoparin F
IUPAC Name	n.a.
Canonical SMILES	CC(=O)O[C@@H]1C(=C)[C@H]2[C@H]([C@]31C(=O)C[C@H]1[C@@]([C@@H]3[C@H]([C@@H]2O)O)(C)CCCC1(C)C)O
Standard InCHI	InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(14)27)19(10)28-11(2)23/h12,14-19,25-27H,1,6-9H2,2-5H3/t12-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1
Standard InCHIKey	BCMXEXLNZDMRBV-CCFKJOQPSA-N
Ingredient External Links	PubChem CID: 25209066 ChEMBL ID: CHEMBL564818
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC94650]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC91772
Formula: C20H30O5

Common Name	Rabdokunmin C
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C
Standard InCHI	InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1
Standard InCHIKey	LHIPFIWSRZRQBF-CQUQCLBPSA-N
Ingredient External Links	PubChem CID: 14563762 ZINC ID: ZINC000040897177 ChEMBL ID: CHEMBL511464
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC91772]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Rabdosia excisa	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC75238
Formula: C13H18O7

Common Name	n.a.
IUPAC Name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol
Canonical SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2C)O)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
Standard InCHIKey	XHEKEYHCIIMZRR-UJPOAAIJSA-N
Ingredient External Links	PubChem CID: 5318573 ZINC ID: ZINC000033831997
Plant-Ingredient Association Reference	Database: UNPD []

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Dioscorea nipponica	Dioscorea	Dioscoreaceae
Isodon scoparius	Isodon	Lamiaceae
Pyrola rotundifolia	Pyrola	Ericaceae

Ingredient ID: NPC64006
Formula: C20H28O5

Common Name	Henryine A
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C1=O)C
Standard InCHI	InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-15,17,21,23,25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,17+,18+,19+,20+/m0/s1
Standard InCHIKey	KVVMQRLBODZZRT-AZLPZDFOSA-N
Ingredient External Links	PubChem CID: 16046182 ZINC ID: ZINC000034892342 ChEMBL ID: CHEMBL563345
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC64006]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC55503
Formula: C20H28O5

Common Name	Phyllostachysin D
IUPAC Name	n.a.
Canonical SMILES	O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H](C1=O)[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C
Standard InCHI	InChI=1S/C20H28O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-13,15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,17-,19-,20-/m1/s1
Standard InCHIKey	MUBYXQHOQJVLBR-ZWLTYPOYSA-N
Ingredient External Links	PubChem CID: 16081682 ChEMBL ID: CHEMBL562426
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC55503]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC476296
Formula: C23H34O7

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)[C@@H]([C@@H]([C@H]1O)[C@H](C3=O)CCC(=O)C)O)C
Standard InCHI	InChI=1S/C23H34O7/c1-11(25)5-6-12-15-16(27)17(28)18-22(3)8-4-7-21(2,10-24)13(22)9-14(26)23(18,19(12)29)20(15)30/h12-16,18,20,24,26-27,30H,4-10H2,1-3H3/t12-,13-,14-,15+,16-,18+,20-,21-,22-,23-/m1/s1
Standard InCHIKey	YLMIQQFZQZRZAT-BGBOOOQISA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC476296]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC476294
Formula: C20H28O6

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O=C1[C@H](O)[C@@H]2[C@H]([C@]3([C@@H]1[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C)C(=O)[C@@]12OC1)O
Standard InCHI	InChI=1S/C20H28O6/c1-17(2)5-4-6-18(3)9(17)7-10(21)20-14(18)13(23)12(22)11(15(20)24)19(8-26-19)16(20)25/h9-12,14-15,21-22,24H,4-8H2,1-3H3/t9-,10-,11-,12-,14+,15-,18-,19-,20+/m1/s1
Standard InCHIKey	JLPIBPUFZAMVBA-SBUCAMQKSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC476294]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC476168
Formula: C20H30O4

Common Name	Excisanin K
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CC[C@@H]([C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)C)O
Standard InCHI	InChI=1S/C20H30O4/c1-11-12-4-5-14-19(3)13(18(2,10-21)8-7-15(19)22)6-9-20(14,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15-,17+,18+,19+,20+/m0/s1
Standard InCHIKey	IOLAXGYDTVZNNV-UGKKBRBKSA-N
Ingredient External Links	PubChem CID: 45270538 ChEMBL ID: CHEMBL550435
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC476168]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Rabdosia excisa	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC29112
Formula: C20H28O5

Common Name	Isoscoparin I
IUPAC Name	n.a.
Canonical SMILES	O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2[C@@H](O)C[C@H]([C@H]3O)C(=C)C1=O)C
Standard InCHI	InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15-,17+,18+,19+,20+/m0/s1
Standard InCHIKey	UQAGZQADCUJYDW-YHWIGYDFSA-N
Ingredient External Links	PubChem CID: 25195036 ChEMBL ID: CHEMBL563174
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC29112]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC280804
Formula: C20H30O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)C[C@H]([C@H]1O)C(=C)[C@H]3O)C
Standard InCHI	InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-17,21,23-25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,16+,17+,18+,19+,20+/m0/s1
Standard InCHIKey	PMYOFNQCRLZIEX-YRBBUVQRSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC280804]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC279643
Formula: C16H22O11

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3[C@@H]2[C@](O)(CO)C=C3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8+,9-,10+,11-,12+,14-,15-,16+/m0/s1
Standard InCHIKey	HPWWQPXTUDMRBI-FOMNDROISA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD111643]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Dioscorea nipponica	Dioscorea	Dioscoreaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC231278
Formula: C22H32O6

Common Name	Rabdokunmin A
IUPAC Name	n.a.
Canonical SMILES	CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]3[C@]1([C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C)C(=O)C2=C)O
Standard InCHI	InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(10)27)19(14)28-11(2)23/h12-17,19,24-26H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17+,19-,21-,22-/m1/s1
Standard InCHIKey	LRAPSEMSDUSGKJ-ZNOXZNBMSA-N
Ingredient External Links	PubChem CID: 14563758 ZINC ID: ZINC000095914745 ChEMBL ID: CHEMBL564723
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC231278]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon wikstroemioides	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC231060
Formula: C20H30O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2[C@@H](O)C[C@H]([C@H]3O)C(=C)C1=O)C
Standard InCHI	InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,17+,18+,19+,20+/m0/s1
Standard InCHIKey	UOGAFMSJRSBOIJ-YHWIGYDFSA-N
Ingredient External Links	PubChem CID: 45267139 ZINC ID: ZINC000095914747
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC231060]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon wikstroemioides	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC191094
Formula: C20H30O4

Common Name	Phyllostachysin H
IUPAC Name	n.a.
Canonical SMILES	C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)CC[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C)O
Standard InCHI	InChI=1S/C20H30O4/c1-10-11-9-12(21)15-19(4)13(18(2,3)7-6-14(19)22)5-8-20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,19-,20+/m0/s1
Standard InCHIKey	IZMRXAKHHVUZIH-PRFYLKETSA-N
Ingredient External Links	PubChem CID: 16081681 ChEMBL ID: CHEMBL563031
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC191094]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC181594
Formula: C20H30O4

Common Name	Kamebanin
IUPAC Name	n.a.
Canonical SMILES	C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C
Standard InCHI	InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1
Standard InCHIKey	VSDVMWBRICFVRW-BIGDWJEQSA-N
Ingredient External Links	PubChem CID: 12004580 ZINC ID: ZINC000008829474 ChEMBL ID: CHEMBL472437
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC181594]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pterocarpus santalinus	Pterocarpus	Fabaceae
Gentiana brachyphylla	Gentiana	Gentianaceae
Rabdosia excisa	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae
Isodon kameba	Isodon	Lamiaceae

Ingredient ID: NPC173413
Formula: C12H10O2

Common Name	n.a.
IUPAC Name	2,7-dimethylnaphthalene-1,4-dione
Canonical SMILES	Cc1ccc2c(c1)C(=O)C(=CC2=O)C
Standard InCHI	InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3
Standard InCHIKey	YZACZIYTZCJVSN-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 101211 ZINC ID: ZINC000000899240
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC173413]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pyrola japonica	Pyrola	Ericaceae
Dioscorea nipponica	Dioscorea	Dioscoreaceae
Isodon scoparius	Isodon	Lamiaceae
Pyrola calliantha	Pyrola	Ericaceae

Ingredient ID: NPC17140
Formula: C13H18O7

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2C)O)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m0/s1
Standard InCHIKey	XHEKEYHCIIMZRR-WJTVCTBASA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD14512]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Dioscorea nipponica	Dioscorea	Dioscoreaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC156324
Formula: C20H28O6

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C
Standard InCHI	InChI=1S/C20H28O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-13,15,17,21-23,26H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1
Standard InCHIKey	RAYXYTDTYUFFJV-OMNYJYFXSA-N
Ingredient External Links	ZINC ID: ZINC000095914750
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC156324]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC144486
Formula: C22H32O7

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)[C@H]2O)O)(C)C
Standard InCHI	InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1
Standard InCHIKey	BSANMXUGYAXKKD-WFAOESQHSA-N
Ingredient External Links	PubChem CID: 45272267
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC144486]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae
Isodon rubescens	Isodon	Lamiaceae

Ingredient ID: NPC138245
Formula: C20H30O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C)O
Standard InCHI	InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
Standard InCHIKey	CUJHFFISDMEILV-PIBILOFFSA-N
Ingredient External Links	PubChem CID: 14466855 ZINC ID: ZINC000034302850
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC138245]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC129004
Formula: C20H30O4

Common Name	Isoscoparin L
IUPAC Name	n.a.
Canonical SMILES	O[C@H]1C[C@H]2[C@]3(C)CCCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C
Standard InCHI	InChI=1S/C20H30O4/c1-10-15-11(21)8-13-19(4)7-5-6-18(2,3)12(19)9-14(22)20(13,16(10)23)17(15)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15+,17+,19+,20-/m0/s1
Standard InCHIKey	UWJKFPFMTSZKRY-ANQHUWQMSA-N
Ingredient External Links	PubChem CID: 25195034 ChEMBL ID: CHEMBL560643
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC129004]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon wikstroemioides	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC127408
Formula: C20H30O5

Common Name	Rabdoloxin B
IUPAC Name	n.a.
Canonical SMILES	O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H]([C@H]1O)[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C
Standard InCHI	InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1
Standard InCHIKey	KULWEPZCKNERAS-XZSSXRBVSA-N
Ingredient External Links	PubChem CID: 25195035 ZINC ID: ZINC000059046364 ChEMBL ID: CHEMBL551178
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC127408]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon wikstroemioides	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae

Ingredient ID: NPC101233
Formula: C20H30O5

Common Name	Excisanin A
IUPAC Name	n.a.
Canonical SMILES	O[C@H]1C[C@H]2[C@]3(C)[C@@H](O)CCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C
Standard InCHI	InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
Standard InCHIKey	NFENNPKUXFGPST-WEMBNSTNSA-N
Ingredient External Links	PubChem CID: 11772488 ZINC ID: ZINC000034043543 ChEMBL ID: CHEMBL480677
Plant-Ingredient Association Reference	PMID: 19072209 Database: NPASS [NPC101233]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Rabdosia excisa	Isodon	Lamiaceae
Isodon scoparius	Isodon	Lamiaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC101233	C20H30O5	Excisanin A	350.21	-1.2604	3.11	0.511	5	4	97.99	7	4	25	0
NPC127408	C20H30O5	Rabdoloxin B	350.21	-1.4536	3.11	1.784	5	4	97.99	7	4	25	0
NPC129004	C20H30O4	Isoscoparin L	334.21	-0.6873	3.22	2.596	4	3	77.76	6	4	24	0
NPC138245	C20H30O5		350.21	-1.2604	3.11	0.511	5	4	97.99	7	4	25	0
NPC144486	C22H32O7		408.2148034	-1.8423	3.11	1.129	7	4	116.45	9	3	29	0
NPC156324	C20H28O6		364.19	-2.4179	3	-0.339	6	4	115.06	7	4	26	0
NPC17140	C13H18O7		286.1052529	-2.0255	2.12	-0.126	5	5	119.61	3	2	20	0
NPC173413	C12H10O2		186.0680796	0.9219	2.56	2.464	2	0	34.14	2	2	14	0
NPC181594	C20H30O4	Kamebanin	334.21	-0.4941	3.22	1.752	4	3	77.76	6	4	24	0
NPC191094	C20H30O4	Phyllostachysin H	334.21	-0.6873	3.22	1.752	4	3	77.76	6	4	24	0
NPC231060	C20H30O5		350.21	-1.778	3.11	0.409	5	4	97.99	7	4	25	0
NPC231278	C22H32O6	Rabdokunmin A	392.22	-1.0745	3.22	2.524	6	3	104.06	9	4	28	0
NPC279643	C16H22O11		390.1162115	-3.8808	2.01	-2.872	11	7	186.37	5	3	27	2
NPC280804	C20H30O5		350.21	-2.0126	3.11	0.137	5	4	97.99	7	4	25	0
NPC29112	C20H28O5	Isoscoparin I	348.19	-1.5217	3.11	0.516	5	3	94.83	6	4	25	0
NPC476168	C20H30O4	Excisanin K	334.21	-1.0117	3.22	1.228	4	3	77.76	6	4	24	0
NPC476294	C20H28O6		364.19	-2.2665	3	0.761	6	3	107.36	6	5	26	0
NPC476296	C23H34O7		422.23	-3.038	3.22	-0.414	7	4	132.13	11	4	30	0
NPC55503	C20H28O5	Phyllostachysin D	348.19	-1.3272	3.11	1.637	5	3	94.83	6	4	25	0
NPC64006	C20H28O5	Henryine A	348.19	-1.7657	3.11	-0.004	5	3	94.83	6	4	25	0
NPC75238	C13H18O7	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol	286.1052529	-2.0255	2.12	-0.126	5	5	119.61	3	2	20	0
NPC91772	C20H30O5	Rabdokunmin C	350.21	-1.778	3.11	0.62	5	4	97.99	7	4	25	0
NPC94650	C22H32O6	Isoscoparin F	392.22	-1.2953	3.22	2.058	6	3	104.06	9	4	28	0

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1. General Information & structure data (InChi, InChiKey, SMILES)
2. Physico-chemical Properties