Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31838
- Core Entity Id
- 38579
- Source Entity Count
- 1
- Preferred Name
- Physcion
- Name En
- Pubchem Id
- 10639
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- FFWOKTFYGVYKIR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
- Cas Id
- 521-61-9
- Ob Score
- 19.3810
- Mol Logp
- 2.1902
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7150
- Polar Surface Area
- 83.8300
- Molecular Volume
- 209.9100
- Alogp
- 2.7940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rheochrysidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Physcion
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Physcion
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Physcion
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rheochrysidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rheochrysidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rheochrysidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
physcion
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大黄; 矮地茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA HUANG; AI DI CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix et Rhizoma Rhei
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-methoxy-6-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-3-methoxy-6-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Emodin 3-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Emodin 3-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parienin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parienin
Role
alias
Source
HERB_v2
Preferred
No
Name
Parietin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parietin
Role
alias
Source
HERB_v2
Preferred
No
Name
Physcion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Physcion
Role
alias
Source
HERB_v2
Preferred
No
Name
Physcione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Physcione
Role
alias
Source
HERB_v2
Preferred
No
Name
Rheochrysidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rheochrysidin
Role
alias
Source
HERB_v2
Preferred
No
Name
3.泻下药(13-13); 9.化痰止咳平喘药(34-34)
Role
level1_name
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
purgative medicinal; cough-suppressing and panting-calming 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
1.攻下药(4-4); 3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
offensive purgative medicinal; cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
巴戟天;大黄;钝叶决明;番泻叶;何首乌;虎扙;虎杖;尖叶番泻叶;决明子;刘惜惜;尼泊尔羊蹄;牛舌草;牛西西;酸模;唐古特大黄;望江南子;羊蹄;夜交藤;脏辫大黄;掌叶大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA HUANG; DUN YE JUE MING; FAN XIE YE; HE SHOU WU; HU ZHANG; JIAN YE FAN XIE YE; JUE MING ZI; NI BO ER YANG TI;NIU SHE CAO;NIU XI XI; SUAN MO; TANG GU TE DA HUANG; WANG JIANG NAN ZI; YANG TI; YE JIAO TENG; ZANG BIAN DA HUANG; ZHANG YE DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Morinda officinalis; Medicinal Rhubarb ; Obtuseleaf Senna*; Narrowleaf Senna Leaf ; Tuber Fleeceflower; Polygonum cuspidatum; Japanese Fleeceflower; Sharpleaf Senna Leaf; Sickle Senna Seed; Patience Dock; Nepal Dock; Toothedfruit Dock; Patience Dock ; Garden Sorrel;Tangut Rhubarb ; Coffee Senna Seed; Japanese Dock ; Tuber Fleeceflower Stem; Austral Rhubarb; Sorrel Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Rheochrysidin大黄; 矮地茶羊蹄DA HUANG; AI DI CHARumex japonicusRadix et Rhizoma RheiYANG TI1,8-Dihydroxy-3-methoxy-6-methylanthraquinone1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione521-61-9Emodin 3-methyl etherParieninParietinPhyscione3.泻下药(13-13); 9.化痰止咳平喘药(34-34)7.止血药(25-26)hemostatic medicinalpurgative medicinal; cough-suppressing and panting-calming medicinal1.凉血止血药(8-9)1.攻下药(4-4); 3.止咳平喘药(11-11)blood-cooling hemostatic medicinaloffensive purgative medicinal; cough-suppressing and panting-calming medicinal巴戟天;大黄;钝叶决明;番泻叶;何首乌;虎扙;虎杖;尖叶番泻叶;决明子;刘惜惜;尼泊尔羊蹄;牛舌草;牛西西;酸模;唐古特大黄;望江南子;羊蹄;夜交藤;脏辫大黄;掌叶大黄DA HUANG; DUN YE JUE MING; FAN XIE YE; HE SHOU WU; HU ZHANG; JIAN YE FAN XIE YE; JUE MING ZI; NI BO ER YANG TI;NIU SHE CAO;NIU XI XI; SUAN MO; TANG GU TE DA HUANG; WANG JIANG NAN ZI; YANG TI; YE JIAO TENG; ZANG BIAN DA HUANG; ZHANG YE DA HUANGMorinda officinalis; Medicinal Rhubarb ; Obtuseleaf Senna*; Narrowleaf Senna Leaf ; Tuber Fleeceflower; Polygonum cuspidatum; Japanese Fleeceflower; Sharpleaf Senna Leaf; Sickle Senna Seed; Patience Dock; Nepal Dock; Toothedfruit Dock; Patience Dock ; Garden Sorrel;Tangut Rhubarb ; Coffee Senna Seed; Japanese Dock ; Tuber Fleeceflower Stem; Austral Rhubarb; Sorrel Rhubarb13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
521-61-9
Hit
C0306
Herb
HBIN038858HBIN039756HBIN039769HBIN042211
Npass
NPC312929NPC60588
Tcmid
16653172332738033116
Tcmsp
MOL000476MOL002289
Sym Map
SMIT01567SMIT03072SMIT04562SMIT26502
Tcm Id
1118411185111861118716990169911699217772057923648
Pub Chem
10639
Tcmbank
TCMBANKIN046075TCMBANKIN056398TCMBANKIN059929TCMBANKIN052112
Itcmdb Generated
ITX-INGREDIENT-7947BAB91ADFITX-INGREDIENT-D3D3DA006E9CITX-INGREDIENT-E37286FC2B7FITX-INGREDIENT-4170AB321E6E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30875
Jx
2.28804
Jy
2.3767
Bic
0.66786
Cic
1.08356
Phi
2.98346
Sic
0.7533
Log D
2.086
Sc 0
21
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
2.794
Chi 0
15.309
Chi 1
9.93475
Chi 2
9.47746
In Ch I
InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
Mol Wt
284.267
Pmi X
119.24131.465
Cas Id
521-61-9
Energy
26.3326.34
Sc 3 C
10
Sc 3 P
50
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCc1([H])c(O[H])c(C(=O)c(c(O[H])c([H])c(OC([H])([H])[H])c2[H])c2C3=O)c3c([H])c1C([H])([H])[H]c1([H])c(O[H])c(C(=O)c(c(c([H])c(c2[H])C([H])([H])[H])O[H])c2C3=O)c3c([H])c1OC([H])([H])[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.84349
Chi 3 P
8.20449
Chi V 0
11.4286
Chi V 1
6.27723
Chi V 2
4.93393
C Count
16
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.592
Mol Log P
2.19022
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
76.043
Chi 3 Ch
0
Dipole X
-1.46498-1.62471
Dipole Y
2.382493.23583
Dipole Z
-0.000160.00011
Iac Mean
1.44957
In Ch Ikey
FFWOKTFYGVYKIR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.38119.3811722.28640405
Suppress
01
Tcm Name
大黄; 矮地茶羊蹄
Admet Bbb
-0.638
Chi V 3 C
0.7352
Chi V 3 P
3.532
Es Sum D O
25.041
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.634790.63579
Jurs Rncg
0.196770.19682
Jurs Rncs
7.463647.4655
Jurs Rpcg
0.22485
Jurs Rpcs
1.84647
Jurs Rpsa
0.36420.3652
Jurs Sasa
438.315439.522
Jurs Tasa
278.238279.446
Jurs Tpsa
160.076
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.795978.8542
Shadow Xz
37.350840.9382
Shadow Yz
23.048423.4964
Shadow Nu
3.868984.21804
Tcm Name2
DA HUANG; AI DI CHARumex japonicus
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/大黄/structure/physcion.mol2; /TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/physcion.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/physcion.mol2
Reference
2, 6, 608, 660, 4711, 5232, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
2.883733.55201
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
19.956
Es Sum Ss O
5.007
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6343
Kappa 2 Am
4.59524
Kappa 3 Am
1.90662
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.64
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.395
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.996
Es Sum S Ch3
3.121
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.064-196.788
Jurs Dpsa 3
66.457566.6067
Jurs Fnsa 1
0.723040.72448
Jurs Fnsa 2
-1.3229-1.32553
Jurs Fnsa 3
-0.13172-0.13255
Jurs Fpsa 1
0.275510.27695
Jurs Fpsa 2
0.244180.24546
Jurs Fpsa 3
0.019410.01948
Jurs Pnsa 1
317.551317.793
Jurs Pnsa 2
-580.998-581.44
Jurs Pnsa 3
-57.8913-58.0961
Jurs Ppsa 1
120.763121.729
Jurs Ppsa 3
8.510688.56622
Jurs Wnsa 1
139.187139.677
Jurs Wnsa 2
-254.66-255.556
Jurs Wnsa 3
-25.4445-25.4644
Jurs Wpsa 1
52.932253.5027
Jurs Wpsa 3
3.730353.76504
Num Pi Bonds
0
Tcm Name En
Radix et Rhizoma RheiYANG TI
Level1 Name
3.泻下药(13-13); 9.化痰止咳平喘药(34-34)7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)1.攻下药(4-4); 3.止咳平喘药(11-11)
Admet Psa 2 D
85.162
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.794
Admet Ext Ppb
-0.077317
Drug Likeness
0.715
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.866222.95135
Shadow Xyfrac
0.638570.6856
Shadow Xzfrac
0.835010.8395
Shadow Yzfrac
0.787870.7904
Strain Energy
30.0230.06
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
284.068
Molecular Sasa
447.294
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.155314.3419
Shadow Ylength
8.603698.74277
Shadow Zlength
3.400143.40019
Level1 Name En
hemostatic medicinalpurgative medicinal; cough-suppressing and panting-calming medicinal
Level2 Name En
blood-cooling hemostatic medicinaloffensive purgative medicinal; cough-suppressing and panting-calming medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
Molecular Savol
399.596
Molecule Weight
284.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.84542
Admet Solubility
-3.761
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
Herb Alias Names
521-61-9PhyscioneParietinRheochrysidinEmodin 3-methyl ether1,8-Dihydroxy-3-methoxy-6-methylanthraquinone1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dioneEmodin-3-methyl etherParienin
Minimized Energy
-3.68-3.73
Molecular Volume
209.91210.25
Molecular Weight
284.26 g/mol284.263
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1567.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.798
Admet Ext Hepatotoxic
3.68552
Admet Unknown Alog P98
0
Molecular Surface Area
274.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.329
Admet Ext Ppb Applicability#Md
9.53447
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2844
Admet Ext Ppb Applicability#Mdpvalue
0.974793
Molecular Fractional Polar Surface Area
0.305
Admet Ext Hepatotoxic Applicability#Md
11.5373
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000154
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000978