Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21043
- Core Entity Id
- 26574
- Source Entity Count
- 1
- Preferred Name
- Hastatoside
- Name En
- Pubchem Id
- 92043450
- Smiles Canonical
- COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H](C)CC(=O)[C@@]12O
- Molecular Formula
- C17H24O11
- Molecular Weight
- 404.3680
- Inchikey
- PRZVXHGUJJPSME-CZMSZWGTSA-N
- Inchi
- InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1
- Isomeric Smiles
- C[C@H]1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- 50816-24-5
- Ob Score
- 142.4066
- Mol Logp
- -2.8277
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3060
- Polar Surface Area
- 172.2100
- Molecular Volume
- 307.6700
- Alogp
- -2.4410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hastatoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hastatoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hastatoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hastatoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hastatoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hastatoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hastatoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hastatoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hastatoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hastatoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hastatoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
马鞭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Verbena officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta[c]pyran-4-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta[c]pyran-4-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxyverbenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxyverbenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
50816-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
50816-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
9511AF
Role
alias
Source
TCMBank
Preferred
No
Name
9511AF
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LCCC6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCCC6
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:178050
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178050
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30904209
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30904209
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0698493
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0698493
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3491862256
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3491862256
Role
alias
Source
SymMap_v2
Preferred
No
Name
METHYL 4A-HYDROXY-7-METHYL-5-OXO-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,6H,7H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
METHYL 4A-HYDROXY-7-METHYL-5-OXO-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,6H,7H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(C)pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(C)pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate #
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate #
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-027-853-637
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-027-853-637
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385299-01_C17H24O11_Cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, methyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00385299-01_C17H24O11_Cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
PRZVXHGUJJPSME-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
PRZVXHGUJJPSME-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Y7WKJ7982U
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y7WKJ7982U
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 4a-hydroxy-7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
methyl 4a-hydroxy-7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
22.截虐药(1-4)
Role
level1_name
Source
TCMBank
Preferred
No
Name
anti-malaria medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hastatoside_Qt马鞭草Verbena officinalis1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta[c]pyran-4-carboxylic acid methyl ester5-Hydroxyverbenalin50816-24-59511AFAC1LCCC6CHEBI:178050DTXSID30904209FT-0698493MCULE-3491862256METHYL 4A-HYDROXY-7-METHYL-5-OXO-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,6H,7H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATEMethyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(C)pyran-4-carboxylateMethyl 1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate #MolPort-027-853-637NCGC00385299-01_C17H24O11_Cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, methyl esterPRZVXHGUJJPSME-UHFFFAOYSA-NY7WKJ7982Umethyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl 4a-hydroxy-7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate22.截虐药(1-4)anti-malaria medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
50816-24-5
Herb
HBIN028820HBIN028822
Tcmid
9243
Tcmsp
MOL008756MOL008757
Sym Map
SMIT00742SMIT09986
Pub Chem
92043450
Tcmbank
TCMBANKIN025224TCMBANKIN042586
Etcm Ingredient
hastatoside
Itcmdb Generated
ITX-INGREDIENT-DAABE4825364
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7979
Jx
1.76742
Jy
1.91509
Bic
0.75289
Cic
1.00945
Phi
6.01472
Sic
0.79001
Log D
-2.441
Sc 0
28
Sc 1
30
Sc 2
46
Type
Other ingredients
Alog P
-2.441
Chi 0
20.8006
Chi 1
13.1602
Chi 2
12.3125
In Ch I
InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1
Mol Wt
404.3680000000001
Pmi X
221.644
Cas Id
50816-24-5
Energy
33.11
Sc 3 C
15
Sc 3 P
67
Smiles
C([H])([H])([H])[C@@]1([H])[C@]([H])([C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])OC([H])=C3C(OC([H])([H])[H])=O)[C@@]3(O[H])C(=O)C1([H])[H]
Zagreb
152
37 Flag
37
Chi 3 C
2.56318
Chi 3 P
11.4858
Chi V 0
15.2959
Chi V 1
8.82401
Chi V 2
7.25769
C Count
17
Kappa 1
22.68
Kappa 2
8.6257
Kappa 3
3.76475
Mol Log P
-2.827699999999997
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.319
Chi 3 Ch
0
Dipole X
-9.76563
Dipole Y
4.17898
Dipole Z
1.02815
Iac Mean
1.51621
In Ch Ikey
PRZVXHGUJJPSME-CZMSZWGTSA-N
Is Chiral
0
Ob Score
142.406561142.4065614142.4079.6848968599.6848979.685
Suppress
0
Tcm Name
马鞭草
Chi V 3 C
1.24063
Chi V 3 P
5.57379
Es Sum D O
24.47
Es Sum T N
0
E Adj Equ
428.4
E Adj Mag
600.168
Hba Count
6
Hbd Count
4
Iac Total
78.8431
Jurs Rasa
0.47717
Jurs Rncg
0.10159
Jurs Rncs
5.0942
Jurs Rpcg
0.16462
Jurs Rpcs
1.07353
Jurs Rpsa
0.52282
Jurs Sasa
556.78
Jurs Tasa
265.679
Jurs Tpsa
291.101
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
96.7295
Shadow Xz
59.8848
Shadow Yz
41.6924
Shadow Nu
2.23717
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/22.截虐药(1-4)/马鞭草/structure/hastatoside.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
10.6718
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
50.197
Es Sum Ss O
20.858
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.4294
Kappa 2 Am
7.85894
Kappa 3 Am
3.35595
Num Hdonors
5
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.868
Es Sum Dss C
-1.892
Es Sum S Ch3
2.758
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-129.279
Jurs Dpsa 3
121.105
Jurs Fnsa 1
0.61609
Jurs Fnsa 2
-2.38667
Jurs Fnsa 3
-0.18868
Jurs Fpsa 1
0.3839
Jurs Fpsa 2
0.68502
Jurs Fpsa 3
0.02883
Jurs Pnsa 1
343.03
Jurs Pnsa 2
-1328.85
Jurs Pnsa 3
-105.05
Jurs Ppsa 1
213.751
Jurs Ppsa 3
16.0552
Jurs Wnsa 1
190.992
Jurs Wnsa 2
-739.876
Jurs Wnsa 3
-58.4898
Jurs Wpsa 1
119.012
Jurs Wpsa 3
8.93924
Num Pi Bonds
0
Tcm Name En
Verbena officinalis
Level1 Name
22.截虐药(1-4)
Admet Psa 2 D
174.399
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.697
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.445
Es Sum Sss Nh
0
Es Sum Ssss C
-2.205
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
5
Admet Alog P98
-2.441
Admet Ext Ppb
-17.8051
Drug Likeness
0.306
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
3.07033
Shadow Xyfrac
0.68367
Shadow Xzfrac
0.62448
Shadow Yzfrac
0.65924
Strain Energy
15.54
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
404.132
Molecular Sasa
546.78
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6469
Shadow Ylength
9.6597
Shadow Zlength
6.54705
Level1 Name En
anti-malaria medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
476.223
Molecule Weight
242.25404.41
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.99665
Admet Solubility
-0.56
Canonical Smiles
CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
50816-24-55-HydroxyverbenalinY7WKJ7982Umethyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateCHEBI:178050DTXSID309042091alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta[c]pyran-4-carboxylic acid methyl esterMethyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(C)pyran-4-carboxylate1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A.ALPHA.-HEXAHYDRO-4A.ALPHA.-HYDROXY-7.ALPHA.-METHYL-5-OXOCYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID METHYL ESTER
Minimized Energy
17.57
Molecular Weight
404.130
Molecular Volume
307.67
Molecular Weight
404.366404.37
Molecule Formula
C17H24O11
Num Macro Chains
0
Molecular Formula
C17H24O11
Molecular Formula
C17H24O11
Molecular Formula
C17H24O11
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
271.96
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-0.983
Admet Ext Hepatotoxic
-8.68808
Admet Unknown Alog P98
0
Molecular Surface Area
380.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
172.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.497
Admet Ext Ppb Applicability#Md
12.3897
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9448
Admet Ext Ppb Applicability#Mdpvalue
0.036289
Molecular Fractional Polar Surface Area
0.452
Admet Ext Hepatotoxic Applicability#Md
11.3428
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000347
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001969
Quantitative Estimate Of Drug Likeness（Qed）
0.306