Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31113
- Core Entity Id
- 37768
- Source Entity Count
- 1
- Preferred Name
- Purpuroxanthin
- Name En
- Pubchem Id
- 196978
- Smiles Canonical
- O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21
- Molecular Formula
- C14H8O4
- Molecular Weight
- 240.2140
- Inchikey
- WPWWKBNOXTZDQJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8732
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6290
- Polar Surface Area
- 74.5900
- Molecular Volume
- 167.0400
- Alogp
- 2.3240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Purpuroxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Purpuroxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purpuroxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Purpuroxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
羊角藤;广金茜草; 茜草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO TENG;GUANG JING QIAN CAO;QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Indianmulberry;Wallich Madder;Indian Madder Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Dihydroxy-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxy-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
518-83-2
Role
alias
Source
HERB_v2
Preferred
No
Name
518-83-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purpuro
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purpuro
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpuroxathin
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpuroxathin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purpuroxathine
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpuroxathine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthopurpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthopurpin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthopurpurin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthopurpurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purpuxoxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
purpuxoxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
purpuroxan-thin
Role
alias
Source
TCMBank
Preferred
No
Name
xanthopurpurin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
羊角藤;广金茜草; 茜草根YANG JIAO TENG;GUANG JING QIAN CAO;QIAN CAO GENCommon Indianmulberry;Wallich Madder;Indian Madder Root1,3-Dihydroxy-9,10-anthracenedione1,3-Dihydroxyanthraquinone1,3-dihydroxyanthracene-9,10-dione518-83-2PurpuroPurpuroxathinPurpuroxathineXanthopurpinXanthopurpurinPurpuxoxanthinpurpuroxan-thin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041326HBIN041327HBIN048458
Npass
NPC44437
Tcmid
182102348324796
Sym Map
SMIT01768SMIT26352
Tcm Id
14562085723744
Pub Chem
196978
Tcmbank
TCMBANKIN050947TCMBANKIN004379TCMBANKIN058385
Itcmdb Generated
ITX-INGREDIENT-6B3C0FDA0109ITX-INGREDIENT-9B35335AF3B4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23909
Jx
2.31949
Jy
2.39101
Bic
0.67377
Cic
0.93082
Phi
2.16328
Sic
0.77677
Log D
1.671
Sc 0
18
Sc 1
20
Sc 2
30
Type
Other ingredients
Alog P
2.324
Chi 0
12.8614
Chi 1
8.59222
Chi 2
8.12546
In Ch I
InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
Mol Wt
240.214
Pmi X
96.0072
Energy
26.88
Sc 3 C
8
Sc 3 P
43
Smiles
c1([H])c([H])c([H])c(C(=O)c(c(O[H])c([H])c(O[H])c2[H])c2C3=O)c3c1[H]
Zagreb
100
Chi 3 C
1.42863
Chi 3 P
7.10815
Chi V 0
9.17502
Chi V 1
5.33751
Chi V 2
4.09128
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
2.07679
Mol Log P
1.873200000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
64.539
Chi 3 Ch
0
Dipole X
2.73032
Dipole Y
-0.59068
Dipole Z
-0.0002
Iac Mean
1.41955
In Ch Ikey
WPWWKBNOXTZDQJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
羊角藤;广金茜草; 茜草根
Admet Bbb
-0.642
Chi V 3 C
0.52015
Chi V 3 P
2.9903
Es Sum D O
24.375
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
36.9085
Jurs Rasa
0.58206
Jurs Rncg
0.23392
Jurs Rncs
12.1311
Jurs Rpcg
0.27254
Jurs Rpcs
2.04062
Jurs Rpsa
0.41793
Jurs Sasa
376.355
Jurs Tasa
219.064
Jurs Tpsa
157.291
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.3627
Shadow Xz
32.792
Shadow Yz
22.6681
Shadow Nu
3.4733
Tcm Name2
YANG JIAO TENG;GUANG JING QIAN CAO;QIAN CAO GEN
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7159.mol2
Reference
6, 660, 4369
Chi V 3 Ch
0
Dipole Mag
2.79349
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
19.115
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.59582
Kappa 3 Am
1.43898
Num Hdonors
2
Num Chains
4
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
8.678
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.062
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.774
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-275.397
Jurs Dpsa 3
63.9955
Jurs Fnsa 1
0.86587
Jurs Fnsa 2
-1.3355
Jurs Fnsa 3
-0.15717
Jurs Fpsa 1
0.13412
Jurs Fpsa 2
0.09677
Jurs Fpsa 3
0.01288
Jurs Pnsa 1
325.876
Jurs Pnsa 2
-502.621
Jurs Pnsa 3
-59.148
Jurs Ppsa 1
50.479
Jurs Ppsa 3
4.84749
Jurs Wnsa 1
122.645
Jurs Wnsa 2
-189.164
Jurs Wnsa 3
-22.2606
Jurs Wpsa 1
18.998
Jurs Wpsa 3
1.82437
Num Pi Bonds
0
Tcm Name En
Common Indianmulberry;Wallich Madder;Indian Madder Root
Admet Psa 2 D
76.232
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
0
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
4
Num H Donors
2
Admet Alog P98
2.324
Admet Ext Ppb
-2.33345
Drug Likeness
0.629
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
0
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.78859
Shadow Xyfrac
0.65775
Shadow Xzfrac
0.81666
Shadow Yzfrac
0.78036
Strain Energy
29.94
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
240.042
Molecular Sasa
391.612
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8095
Shadow Ylength
8.54337
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
Molecular Savol
352.865
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.86259
Admet Solubility
-3.097
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
Herb Alias Names
Xanthopurpurin518-83-21,3-DihydroxyanthraquinonePurpuro1,3-dihydroxyanthracene-9,10-dionePurpuroxathinPurpuroxathineXanthopurpin1,3-Dihydroxy-9,10-anthracenedione
Minimized Energy
-3.06
Molecular Volume
167.04
Molecular Weight
240.211
Num Macro Chains
0
Molecular Formula
C14H8O4
Molecular Formula
C14H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.385
Admet Ext Hepatotoxic
3.04747
Admet Unknown Alog P98
0
Molecular Surface Area
217.89
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.36
Admet Ext Ppb Applicability#Md
10.5288
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9423
Admet Ext Ppb Applicability#Mdpvalue
0.722643
Molecular Fractional Polar Surface Area
0.342
Admet Ext Hepatotoxic Applicability#Md
9.72581
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000349
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.156207