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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31073
- Core Entity Id
- 37723
- Source Entity Count
- 1
- Preferred Name
- Pulmatin
- Name En
- Pubchem Id
- 442731
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C21H20O9
- Molecular Weight
- 416.3820
- Inchikey
- WMMOMSNMMDMSRB-JNHRPPPUSA-N
- Inchi
- InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- 13241-28-6
- Ob Score
- 20.8536
- Mol Logp
- -0.3453
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3860
- Polar Surface Area
- 153.7500
- Molecular Volume
- 309.3800
- Alogp
- 0.8800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pulmatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pulmatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pulmatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pulmatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
13241-28-6
Role
alias
Source
HERB_v2
Preferred
No
Name
13241-28-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5D9G301STW
Role
alias
Source
HERB_v2
Preferred
No
Name
5D9G301STW
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3688
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3688
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol 8-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol 8-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol 8-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol 8-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol 8-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol 8-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol-8-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol-8-O-|A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol-8-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chrysophanol-8-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chrysophanol-8-beta-d-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
chrysophanol-8-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10);3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal;water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione13241-28-65D9G301STW9,10-Anthracenedione, 8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-A-D-glucopyranosideCHEBI:3688Chrysophanol 8-O-beta-D-glucosideChrysophanol 8-O-glucosideChrysophanol 8-glucosideChrysophanol-8-O-Chrysophanol-8-O-|A-D-glucopyranosideChrysophanol-8-Beta-D-Glucoside羊蹄Rumex japonicusYANG TI7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinalchrysophanol-8-O-beta-D-glucoside虎杖Polygonum cuspidatum2.清热药(64-64);4.利水渗湿药(27-27)heat-clearing medicinal;dampness-resolving medicinal2.清热燥湿药(10-10);3.利水退黄药(5-5)heat-clearing and dampness-drying medicinal;water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
13241-28-6
Herb
HBIN020482HBIN020487HBIN041276
Npass
NPC278329
Tcmid
294313619362040040
Tcmsp
MOL002360MOL006477
Sym Map
SMIT04616SMIT08087SMIT14663SMIT14664SMIT19055
Tcm Id
1041810419
Pub Chem
442731
Tcmbank
TCMBANKIN059933TCMBANKIN047576TCMBANKIN054356
Etcm Ingredient
chrysophanol-8-beta-d-glucosidechrysophanol-8-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-990B327F1C0BITX-INGREDIENT-F5592B1E21C5ITX-INGREDIENT-D6BA3C2A8D7EITX-INGREDIENT-FD69FF6A828E
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05656
Jx
1.68195
Jy
1.77249
Bic
0.75716
Cic
0.85032
Phi
5.28497
Sic
0.8267
Log D
0.576
Sc 0
30
Sc 1
33
Sc 2
50
Type
Other ingredients
Alog P
0.88
Chi 0
21.7398
Chi 1
14.2393
Chi 2
13.4226
In Ch I
InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
Mol Wt
416.3820000000001
Pmi X
254.377
Cas Id
13241-28-6
Energy
39.63
Sc 3 C
14
Sc 3 P
72
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O
Zagreb
166
37 Flag
37
Chi 3 C
2.48101
Chi 3 P
12.1974
Chi V 0
15.8497
Chi V 1
9.2742
Chi V 2
7.35869
C Count
21
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.08333
Mol Log P
-0.3452800000000007
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
102.011
Chi 3 Ch
0
Dipole X
-8.24622
Dipole Y
3.80795
Dipole Z
-0.38278
Iac Mean
1.49972
In Ch Ikey
WMMOMSNMMDMSRB-JNHRPPPUSA-N
Is Chiral
0
Ob Score
20.8535501120.85355011;16.5466469320.85355;16.546647
Suppress
0
Tcm Name
羊蹄
Chi V 3 C
1.07152
Chi V 3 P
5.32305
Es Sum D O
26.096
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
4
Hbd Count
5
Iac Total
74.9862
Jurs Rasa
0.53552
Jurs Rncg
0.11418
Jurs Rncs
5.77449
Jurs Rpcg
0.13259
Jurs Rpcs
1.05683
Jurs Rpsa
0.46447
Jurs Sasa
583.159
Jurs Tasa
312.293
Jurs Tpsa
270.865
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
111.42
Shadow Xz
56.969
Shadow Yz
33.677
Shadow Nu
4.057
Tcm Name2
Rumex japonicus
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/chrysophanol-8-beta-D-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
9.09104
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
49.634
Es Sum Ss O
10.923
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7599
Kappa 2 Am
7.63728
Kappa 3 Am
3.29819
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
7.183
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.033
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.116
Es Sum S Ch3
1.686
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-327.624
Jurs Dpsa 3
118.979
Jurs Fnsa 1
0.7809
Jurs Fnsa 2
-2.69154
Jurs Fnsa 3
-0.18039
Jurs Fpsa 1
0.21909
Jurs Fpsa 2
0.3293
Jurs Fpsa 3
0.02364
Jurs Pnsa 1
455.391
Jurs Pnsa 2
-1569.59
Jurs Pnsa 3
-105.191
Jurs Ppsa 1
127.767
Jurs Ppsa 3
13.7878
Jurs Wnsa 1
265.566
Jurs Wnsa 2
-915.321
Jurs Wnsa 3
-61.343
Jurs Wpsa 1
74.5087
Jurs Wpsa 3
8.0405
Num Pi Bonds
0
Tcm Name En
YANG TI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
156.539
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.644
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.633
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
0.88
Admet Ext Ppb
-19.2474
Drug Likeness
0.386
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.62563
Shadow Xyfrac
0.61019
Shadow Xzfrac
0.73595
Shadow Yzfrac
0.74825
Strain Energy
37.54
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.111
Molecular Sasa
575.357
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7213
Shadow Ylength
10.3037
Shadow Zlength
4.36808
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
509.784
Molecule Weight
416.41
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.93728
Admet Solubility
-2.949
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
13241-28-6Chrysophanol 8-O-glucosideChrysophanol 8-glucosideChrysophanol 8-O-beta-D-glucoside1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dioneChrysophanol-8-O-|A-D-glucopyranoside5D9G301STWCHEBI:36889,10-Anthracenedione, 8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
Minimized Energy
2.09
Molecular Weight
432.110
Molecular Volume
309.38
Molecular Weight
416.38 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
259.899
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.657
Admet Ext Hepatotoxic
-0.924719
Admet Unknown Alog P98
0
Molecular Surface Area
383.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
153.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.451
Admet Ext Ppb Applicability#Md
13.0123
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1764
Admet Ext Ppb Applicability#Mdpvalue
0.005379
Molecular Fractional Polar Surface Area
0.4
Admet Ext Hepatotoxic Applicability#Md
11.4663
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001268
Quantitative Estimate Of Drug Likeness（Qed）
0.229