Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Reference: 1Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21035
- Core Entity Id
- 26566
- Source Entity Count
- 1
- Preferred Name
- Harpagoside
- Name En
- Pubchem Id
- 5281542
- Smiles Canonical
- CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
- Molecular Formula
- C24H30O11
- Molecular Weight
- 494.4930
- Inchikey
- KVRQGMOSZKPBNS-FMHLWDFHSA-N
- Inchi
- InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4
- Cas Id
- 19210-12-9
- Ob Score
- 15.5310
- Mol Logp
- -1.1999
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2070
- Polar Surface Area
- 175.0000
- Molecular Volume
- 309.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Harpagoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Harpagoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Harpagoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Harpagoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Harpagoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
BEI XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Buerger Figwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
19210-12-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
19210-12-9
Role
alias
Source
HERB_v2
Preferred
No
Name
8KGS1DC5ZU
Role
alias
Source
itcmdb_public
Preferred
No
Name
8KGS1DC5ZU
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5625
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5625
Role
alias
Source
HERB_v2
Preferred
No
Name
E-harpagoside
Role
alias
Source
HERB_v2
Preferred
No
Name
E-harpagoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 242-881-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 242-881-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001233395
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001233395
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8KGS1DC5ZU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8KGS1DC5ZU
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S-(1alpha,4aalpha,5alpha,7alpha(E),7aalpha))-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylacrylic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
ACon0_000056
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000134
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001161
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001055
Role
alias
Source
TCMBank
Preferred
No
Name
C09783
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1571E17
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01020111
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000469
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000988
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000988
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
备玄参;玄参;铃声玄参;南非钩麻;唇形科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI XUAN SHEN;XUAN SHEN;LIN SHENG XUAN SHEN;NAN FEI GOU MA;Lamium sp. (Lamiaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Buerger Figwort;Ningpo Figwort;Common Figwort;Devil’s Clow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BEI XUAN SHENBuerger Figwort(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate19210-12-98KGS1DC5ZUCHEBI:5625E-harpagosideEINECS 242-881-6SMR001233395UNII-8KGS1DC5ZU[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate(1S-(1alpha,4aalpha,5alpha,7alpha(E),7aalpha))-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside(E)-3-phenylacrylic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester(E)-3-phenylprop-2-enoic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] esterACon0_000056ACon1_000134BPBio1_001161BSPBio_001055C09783HMS1571E17LMPR01020111MEGxp0_000469Prestwick2_000988Prestwick3_000988[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate备玄参;玄参;铃声玄参;南非钩麻;唇形科BEI XUAN SHEN;XUAN SHEN;LIN SHENG XUAN SHEN;NAN FEI GOU MA;Lamium sp. (Lamiaceae)Buerger Figwort;Ningpo Figwort;Common Figwort;Devil’s Clow
Cross References
Trusted external identifiers retained for this final record.
Cas
19210-12-9
Hit
C0116
Herb
HBIN028812
Npass
NPC276047
Tcmid
9237
Tcmsp
MOL009040
Sym Map
SMIT00288
Tcm Id
385510318106741067510676106771564316068167371673816739201332284122842228432284422845
Pub Chem
5281542
Tcmbank
TCMBANKIN045549TCMBANKIN045630TCMBANKIN051059
Etcm Ingredient
Harpagoside
Itcmdb Generated
ITX-INGREDIENT-14BE52179FD3ITX-INGREDIENT-B369438DA7F7ITX-INGREDIENT-B0999D6A88E2
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients
Alog P
-1
In Ch I
InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
Mol Wt
494.4930000000002
Cas Id
19210-12-9
Smiles
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
37 Flag
37
C Count
24
Mol Log P
-1.199899999999998
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KVRQGMOSZKPBNS-FMHLWDFHSA-N
Ob Score
15.53115.53137837
Suppress
0
Tcm Name
备玄参;玄参;铃声玄参;南非钩麻;唇形科
Tcm Name2
BEI XUAN SHEN
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/玄蔘/structure/harpagoside.mol2
Reference
658661
Num Hdonors
6
Tcm Name En
Buerger Figwort
Num H Donors
6
Drug Likeness
0.207
Num Hacceptors
11
Isomeric Smiles
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4
Molecule Weight
494.54
Num H Acceptors
11
Canonical Smiles
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
Herb Alias Names
19210-12-9E-harpagosideUNII-8KGS1DC5ZU8KGS1DC5ZUEINECS 242-881-6CHEBI:5625[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamateSMR001233395
Molecular Weight
494.180
Molecular Volume
309
Molecular Weight
494.49
Molecule Formula
C24H30O11
Molecular Formula
C24H30O11
Molecular Formula
C24H30O11
Molecular Formula
C24H30O11
Num Rotatable Bonds
6
Num Rotatable Bonds
7
Molecular Polar Surface Area
175
Fda Maximum Daily Dose (Fdamdd)
0.088
Quantitative Estimate Of Drug Likeness（Qed）
0.207