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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6743
- Core Entity Id
- 10674
- Source Entity Count
- 1
- Preferred Name
- 5,8-dihydroxy-7-(4-hydroxy-5-methyl-coumarin-3)-coumarin
- Name En
- Pubchem Id
- 124869
- Smiles Canonical
- Cc1cccc2oc(=O)c(-c3cc(O)c4ccc(=O)oc4c3O)c(O)c12
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- WLOAMJAMSFVOOZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-6-7-4-5-10(18)13-11(7)14(19)8-2-1-3-9(17)12(8)15(13)20/h1-5,16-18H,6H2
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)CO)O
- Cas Id
- 125124-67-6
- Ob Score
- 61.8486
- Mol Logp
- 1.3655
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6200
- Polar Surface Area
- 113.2900
- Molecular Volume
- 248.3300
- Alogp
- 2.9120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,8-Dihydroxy-7-(4-Hydroxy-5-Methyl-Coumarin-3)-Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,8-Dihydroxy-7-(4-hydroxy-5-methyl-coumarin-3)-coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,8-Dihydroxy-7-(4-hydroxy-5-methyl-coumarin-3)-coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,8-dihydroxy-7-(4-hydroxy-5-methyl-coumarin-3)-coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,8-dihydroxy-7-(4-hydroxy-5-methyl-coumarin-3)-coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大丁草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA DING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gerbera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-4-hydroxymethyl anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-4-hydroxymethylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
128341-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
128341-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dihydroxy-1-(hydroxymethyl)-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dihydroxy-1-(hydroxymethyl)-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dihydroxy-1-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dihydroxy-1-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 4,5-dihydroxy-1-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 4,5-dihydroxy-1-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHHMA
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHHMA
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID3078345
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID3078345
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70155854
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70155854
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3271835
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3271835
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-alpha,14-beta-Dihydroxykaur-16-en-15-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7alpha,14beta-dihydroxykaur-16-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3,7'-Bi-2H-1-benzopyran)-2,2'-dione, 4,5',8'-trihydroxy-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
125124-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5',8'-Trihydroxy-5-methyl-2H,2'H-[3,7'-bichromene]-2,2'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dhmc
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-7-(4-hydroxy-5-methylcoumarin-3-yl)coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9077157
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30154666
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-4-Hydroxymethyl Anthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,8-dihydroxy-4-hydroxymethyl anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tripterygium wilfordii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
LEI GONG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7α,14β-dihydroxykaur-16-en-15-one
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
大丁草DA DING CAOGerbera1,8-Dihydroxy-4-hydroxymethyl anthraquinone1,8-Dihydroxy-4-hydroxymethylanthraquinone128341-04-84,5-Dihydroxy-1-(hydroxymethyl)-9,10-anthracenedione4,5-dihydroxy-1-(hydroxymethyl)anthracene-9,10-dione9,10-Anthracenedione, 4,5-dihydroxy-1-(hydroxymethyl)-DHHMADTXCID3078345DTXSID70155854SCHEMBL32718357-alpha,14-beta-Dihydroxykaur-16-en-15-one7alpha,14beta-dihydroxykaur-16-en-15-one(3,7'-Bi-2H-1-benzopyran)-2,2'-dione, 4,5',8'-trihydroxy-5-methyl-125124-67-64,5',8'-Trihydroxy-5-methyl-2H,2'H-[3,7'-bichromene]-2,2'-dione5,8-Dhmc5,8-Dihydroxy-7-(4-hydroxy-5-methylcoumarin-3-yl)coumarinDTXCID9077157DTXSID30154666雷公藤Tripterygium wilfordii15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinalLEI GONG TENGCommon Threewingnut7α,14β-dihydroxykaur-16-en-15-one
Cross References
Trusted external identifiers retained for this final record.
Cas
125124-67-6
Herb
HBIN011343HBIN013027HBIN002119
Npass
NPC119218
Tcmid
591359175938
Tcmsp
MOL003199
Sym Map
SMIT00886SMIT15110
Pub Chem
12486954714258
Tcmbank
TCMBANKIN055747TCMBANKIN009333TCMBANKIN014536TCMBANKIN055746TCMBANKIN058414TCMBANKIN009444
Etcm Ingredient
5,8-Dihydroxy-7-(4-hydroxy-5-methyl-coumarin-3)-coumarin7-alpha,14-beta-Dihydroxykaur-16-en-15-one1,8-Dihydroxy-4-hydroxymethyl anthraquinone
Itcmdb Generated
ITX-INGREDIENT-06996D8D831DITX-INGREDIENT-959F60966734ITX-INGREDIENT-26497A003480ITX-INGREDIENT-7AC320F91F0BITX-INGREDIENT-475DF1FA3B6EITX-INGREDIENT-FAA396B1A642
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00813
Jx
1.93153
Jy
2.02679
Bic
0.75834
Cic
0.6923
Phi
3.68835
Sic
0.85271
Log D
2.21
Sc 0
26
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
2.912
Chi 0
18.5851
Chi 1
12.3799
Chi 2
11.877
In Ch I
InChI=1S/C15H10O5/c16-6-7-4-5-10(18)13-11(7)14(19)8-2-1-3-9(17)12(8)15(13)20/h1-5,16-18H,6H2
Mol Wt
270.24
Pmi X
148.139
Cas Id
125124-67-6
Energy
55.42
Sc 3 C
12
Sc 3 P
63
Smiles
c1([H])c([H])c(OC(=O)C(c2c([H])c(O[H])c3c(OC(=O)C([H])=C3[H])c2O[H])=C4O[H])c4c(C([H])([H])[H])c1[H]
Zagreb
146
37 Flag
37
Chi 3 C
2.17781
Chi 3 P
10.4188
Chi V 0
13.4387
Chi V 1
7.62761
Chi V 2
5.85026
C Count
15
Kappa 1
19.3222
Kappa 2
7.43801
Kappa 3
3.33786
Mol Log P
1.3655
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.601
Chi 3 Ch
0
Dipole X
-1.69382
Dipole Y
-2.98697
Dipole Z
0.00036
Iac Mean
1.47472
In Ch Ikey
WLOAMJAMSFVOOZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
61.8486180361.849
Suppress
0
Tcm Name
大丁草
Admet Bbb
-1.158
Chi V 3 C
0.78976
Chi V 3 P
4.24485
Es Sum D O
23.879
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
3
Iac Total
56.0396
Jurs Rasa
0.56622
Jurs Rncg
0.14806
Jurs Rncs
6.72667
Jurs Rpcg
0.23066
Jurs Rpcs
2.28413
Jurs Rpsa
0.43377
Jurs Sasa
501.632
Jurs Tasa
284.035
Jurs Tpsa
217.597
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
94.7484
Shadow Xz
44.0651
Shadow Yz
24.0649
Shadow Nu
4.56296
Tcm Name2
DA DING CAO
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/2409.mol2
Reference
141
Chi V 3 Ch
0
Dipole Mag
3.4338
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
31.359
Es Sum Ss O
10.185
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5242
Kappa 2 Am
5.80342
Kappa 3 Am
2.46647
Num Hdonors
3
Num Chains
7
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
6.035
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.168
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.374
Es Sum Dss C
-2.391
Es Sum S Ch3
1.724
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.979
Jurs Dpsa 3
80.4745
Jurs Fnsa 1
0.77707
Jurs Fnsa 2
-1.89022
Jurs Fnsa 3
-0.13836
Jurs Fpsa 1
0.22292
Jurs Fpsa 2
0.29108
Jurs Fpsa 3
0.02207
Jurs Pnsa 1
389.805
Jurs Pnsa 2
-948.193
Jurs Pnsa 3
-69.4017
Jurs Ppsa 1
111.827
Jurs Ppsa 3
11.0728
Jurs Wnsa 1
195.539
Jurs Wnsa 2
-475.644
Jurs Wnsa 3
-34.8141
Jurs Wpsa 1
56.0958
Jurs Wpsa 3
5.55445
Num Pi Bonds
0
Tcm Name En
Gerbera
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
114.908
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
3
Es Count Ss O
2
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
7
Num H Donors
3
Admet Alog P98
2.912
Admet Ext Ppb
-1.07424
Drug Likeness
0.62
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
2
Es Count Dss C
4
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
4.01677
Shadow Xyfrac
0.68176
Shadow Xzfrac
0.83475
Shadow Yzfrac
0.79012
Strain Energy
43.95
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
352.058
Molecular Sasa
511.143
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.52
Shadow Ylength
8.95458
Shadow Zlength
3.40128
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)CO)O
Molecular Savol
459.484
Molecule Weight
352.31
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.83035
Admet Solubility
-4.292
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)CO)O
Herb Alias Names
1,8-Dihydroxy-4-hydroxymethylanthraquinone128341-04-8DHHMA4,5-dihydroxy-1-(hydroxymethyl)anthracene-9,10-dioneDTXSID701558544,5-Dihydroxy-1-(hydroxymethyl)-9,10-anthracenedione9,10-Anthracenedione, 4,5-dihydroxy-1-(hydroxymethyl)-SCHEMBL3271835DTXCID30783451,8-Dihydroxy-4-hydroxymethyl anthraquinone
Minimized Energy
11.47
Molecular Weight
352.060
Molecular Volume
248.33
Molecular Weight
352.294
Molecule Formula
C19H12O7
Num Macro Chains
0
Molecular Formula
C19H12O7
Molecular Formula
C19H12O7
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.286
Admet Ext Hepatotoxic
1.20307
Admet Unknown Alog P98
0
Molecular Surface Area
315.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.369
Admet Ext Ppb Applicability#Md
10.3544
Fda Maximum Daily Dose (Fdamdd)
0.711
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0714
Admet Ext Ppb Applicability#Mdpvalue
0.795413
Molecular Fractional Polar Surface Area
0.359
Admet Ext Hepatotoxic Applicability#Md
11.1349
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002526
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.356