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Herb: 8Ingredient: 1Target: 6Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18937
- Core Entity Id
- 24228
- Source Entity Count
- 1
- Preferred Name
- Euphorbetin
- Name En
- Pubchem Id
- 5317297
- Smiles Canonical
- C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O
- Molecular Formula
- C18H10O8
- Molecular Weight
- 354.2700
- Inchikey
- MFAPGDLENWJYSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H10O8/c19-9-5-11-7(1-3-13(21)25-11)15(17(9)23)16-8-2-4-14(22)26-12(8)6-10(20)18(16)24/h1-6,19-20,23-24H
- Isomeric Smiles
- C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O
- Cas Id
- 35897-99-5
- Ob Score
- 35.8889
- Mol Logp
- 2.3888
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3010
- Polar Surface Area
- 133.5200
- Molecular Volume
- 240.0900
- Alogp
- 2.5190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Euphorbetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euphorbetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Euphorbetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Euphorbetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
35897-99-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
35897-99-5
Role
alias
Source
TCMBank
Preferred
No
Name
35897-99-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6,7-dihydroxy-2-keto-chromen-5-yl)-6,7-dihydroxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6,7-dihydroxy-2-oxo-5-chromenyl)-6,7-dihydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSVDP
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040763728
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763728
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0135174
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0135174
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-73256
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-73256
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7671
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7671
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18172254
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18172254
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18172254
Role
alias
Source
itcmdb_public
Preferred
No
Name
euphorbetin
Role
alias
Source
TCMBank
Preferred
No
Name
千金子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN JIN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Caper Euphorbia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
35897-99-55-(6,7-dihydroxy-2-keto-chromen-5-yl)-6,7-dihydroxy-coumarin5-(6,7-dihydroxy-2-oxo-5-chromenyl)-6,7-dihydroxy-2-chromenone5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-oneAC1NSVDPAKOS040763728CS-0135174DA-73256HY-N7671SCHEMBL18172254千金子QIAN JIN ZICaper Euphorbia Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
35897-99-5
Herb
HBIN026187
Tcmid
7614
Tcmsp
MOL002587
Sym Map
SMIT04800SMIT15362
Pub Chem
5317297
Tcmbank
TCMBANKIN037089TCMBANKIN050829
Itcmdb Generated
ITX-INGREDIENT-7D5881D22682
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.03815
Jy
2.14042
Bic
0.6419
Cic
1.30769
Phi
3.66643
Sic
0.72179
Log D
2.448
Sc 0
26
Sc 1
29
Sc 2
44
Alog P
2.519
Chi 0
18.585
Chi 1
12.3631
Chi 2
11.9832
In Ch I
InChI=1S/C18H10O8/c19-9-5-11-7(1-3-13(21)25-11)15(17(9)23)16-8-2-4-14(22)26-12(8)6-10(20)18(16)24/h1-6,19-20,23-24H
Mol Wt
354.27
Pmi X
237.557
Cas Id
35897-99-5
Energy
103.11
Sc 3 C
12
Sc 3 P
62
Smiles
C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O
Zagreb
146
37 Flag
37
Chi 3 C
2.26137
Chi 3 P
10.3985
Chi V 0
12.8859
Chi V 1
7.34523
Chi V 2
5.57108
C Count
18
Kappa 1
19.3222
Kappa 2
7.43801
Kappa 3
3.4464
Mol Log P
2.388800000000002
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.102
Chi 3 Ch
0
Dipole X
-0.03187
Dipole Y
0.11132
Dipole Z
-0.00676
Iac Mean
1.49553
In Ch Ikey
MFAPGDLENWJYSK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.8888878235.88888835.889
Suppress
1
Tcm Name
千金子
Chi V 3 C
0.72431
Chi V 3 P
4.00732
Es Sum D O
22.896
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
4
Iac Total
53.8394
Jurs Rasa
0.41293
Jurs Rncg
0.13813
Jurs Rncs
6.36414
Jurs Rpcg
0.22017
Jurs Rpcs
2.23343
Jurs Rpsa
0.58706
Jurs Sasa
492.481
Jurs Tasa
203.365
Jurs Tpsa
289.116
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
94.0196
Shadow Xz
42.0748
Shadow Yz
30.8831
Shadow Nu
4.39543
Tcm Name2
QIAN JIN ZI
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/紫花地丁/structure/euphorbetin.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.11598
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
40.779
Es Sum Ss O
10.033
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4864
Kappa 2 Am
5.78217
Kappa 3 Am
2.5394
Num Hdonors
4
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
2.106
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.342
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.878
Es Sum Dss C
-1.353
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
-85.268
Jurs Dpsa 3
96.329
Jurs Fnsa 1
0.58656
Jurs Fnsa 2
-1.5207
Jurs Fnsa 3
-0.17221
Jurs Fpsa 1
0.41343
Jurs Fpsa 2
0.5454
Jurs Fpsa 3
0.02339
Jurs Pnsa 1
288.875
Jurs Pnsa 2
-748.916
Jurs Pnsa 3
-84.808
Jurs Ppsa 1
203.607
Jurs Ppsa 3
11.5211
Jurs Wnsa 1
142.265
Jurs Wnsa 2
-368.827
Jurs Wnsa 3
-41.7663
Jurs Wpsa 1
100.272
Jurs Wpsa 3
5.67391
Num Pi Bonds
0
Tcm Name En
Caper Euphorbia Seed
Admet Psa 2 D
135.723
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
4
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
8
Num H Donors
4
Admet Alog P98
2.52
Admet Ext Ppb
-2.8225
Drug Likeness
0.301
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
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
8
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
3.53507
Shadow Xyfrac
0.55625
Shadow Xzfrac
0.82666
Shadow Yzfrac
0.80311
Strain Energy
61.24
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
354.038
Molecular Sasa
505.786
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9571
Shadow Ylength
11.3005
Shadow Zlength
3.40286
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O
Molecular Savol
458.461
Molecule Weight
354.28
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.72018
Admet Solubility
-4.162
Canonical Smiles
C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O
Herb Alias Names
35897-99-55-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-oneSCHEMBL18172254HY-N7671AKOS040763728DA-73256CS-0135174
Minimized Energy
41.87
Molecular Volume
240.09
Molecular Weight
354.27
Molecule Formula
C18H10O8
Num Macro Chains
0
Molecular Formula
C18H10O8
Molecular Formula
C18H10O8
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
Link Ingredient Id
4800.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
224.397
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.249
Admet Ext Hepatotoxic
1.56387
Admet Unknown Alog P98
0
Molecular Surface Area
305.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
133.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.443
Admet Ext Ppb Applicability#Md
12.4084
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8377
Admet Ext Ppb Applicability#Mdpvalue
0.034491
Molecular Fractional Polar Surface Area
0.437
Admet Ext Hepatotoxic Applicability#Md
9.58606
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000446
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.200559