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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16046
- Core Entity Id
- 21004
- Source Entity Count
- 1
- Preferred Name
- Cyrtomin
- Name En
- Pubchem Id
- 125309
- Smiles Canonical
- Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2
- Molecular Formula
- C17H16O6
- Molecular Weight
- 316.3090
- Inchikey
- AESMRHCYHARBLU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3
- Isomeric Smiles
- CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8323
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6030
- Polar Surface Area
- 107.2200
- Molecular Volume
- 249.0100
- Alogp
- 3.1040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyrtomin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyrtomin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyrtomin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyrtomin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
贯众蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxyfarrerol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxyfarrerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
95272-99-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
95272-99-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AESMRHCYHARBLU-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AESMRHCYHARBLU-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1224646
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1224646
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyrtominetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyrtominetin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80915042
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80915042
Role
alias
Source
HERB_v2
Preferred
No
Name
Idb 1031
Role
alias
Source
itcmdb_public
Preferred
No
Name
Idb 1031
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000359
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000359
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1201687
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1201687
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
贯众蕨2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one3-hydroxyfarrerol95272-99-4AESMRHCYHARBLU-UHFFFAOYSA-NCHEMBL1224646CyrtominetinDTXSID80915042Idb 1031MEGxp0_000359SCHEMBL1201687
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022507HBIN022508
Npass
NPC192083
Tcmid
241204587
Sym Map
SMIT02013
Tcm Id
5213
Pub Chem
125309
Tcmbank
TCMBANKIN025912TCMBANKIN059681
Itcmdb Generated
ITX-INGREDIENT-AEE872E7C975
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24052
Jx
2.03289
Jy
2.12457
Bic
0.6481
Cic
1.28303
Phi
3.79089
Sic
0.71636
Log D
3.081
Sc 0
23
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
3.104
Chi 0
16.8864
Chi 1
10.8074
Chi 2
10.4141
In Ch I
InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3
Mol Wt
316.309
Pmi X
133.067
Energy
37.65
Sc 3 C
11
Sc 3 P
53
Smiles
c1(O[H])c(C([H])([H])[H])c(O[C@@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1C([H])([H])[H]
Zagreb
126
Chi 3 C
2.05743
Chi 3 P
9.4768
Chi V 0
12.6219
Chi V 1
7.07688
Chi V 2
5.63328
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
3.13278
Mol Log P
2.832340000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.205
Chi 3 Ch
0
Dipole X
-3.98715
Dipole Y
-1.00022
Dipole Z
0.32249
Iac Mean
1.46497
In Ch Ikey
AESMRHCYHARBLU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
贯众蕨
Chi V 3 C
0.85616
Chi V 3 P
4.15106
Es Sum D O
12.424
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
2
Hbd Count
4
Iac Total
57.134
Jurs Rasa
0.57293
Jurs Rncg
0.15955
Jurs Rncs
6.18882
Jurs Rpcg
0.19415
Jurs Rpcs
1.313
Jurs Rpsa
0.42706
Jurs Sasa
485.217
Jurs Tasa
277.997
Jurs Tpsa
207.221
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
87.6653
Shadow Xz
46.2364
Shadow Yz
27.4567
Shadow Nu
3.8115
Tcm Name2
HUN TOU JI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1877.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.12332
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
39.14
Es Sum Ss O
5.797
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7923
Kappa 2 Am
5.52107
Kappa 3 Am
2.46408
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.174
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.35
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.313
Es Sum S Ch3
3.124
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.174
Jurs Dpsa 3
85.3002
Jurs Fnsa 1
0.81034
Jurs Fnsa 2
-1.82918
Jurs Fnsa 3
-0.16136
Jurs Fpsa 1
0.18965
Jurs Fpsa 2
0.16667
Jurs Fpsa 3
0.01444
Jurs Pnsa 1
393.196
Jurs Pnsa 2
-887.547
Jurs Pnsa 3
-78.2925
Jurs Ppsa 1
92.0215
Jurs Ppsa 3
7.00766
Jurs Wnsa 1
190.785
Jurs Wnsa 2
-430.653
Jurs Wnsa 3
-37.9889
Jurs Wpsa 1
44.6504
Jurs Wpsa 3
3.40024
Num Pi Bonds
0
Admet Psa 2 D
109.492
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.02
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.68
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
3.104
Admet Ext Ppb
-7.00178
Drug Likeness
0.603
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
2.94798
Shadow Xyfrac
0.61702
Shadow Xzfrac
0.75695
Shadow Yzfrac
0.73657
Strain Energy
34.86
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.095
Molecular Sasa
486.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2582
Shadow Ylength
9.31156
Shadow Zlength
4.0032
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O
Molecular Savol
431.021
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.19329
Admet Solubility
-3.777
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O
Herb Alias Names
Cyrtominetin95272-99-42-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one3-hydroxyfarrerolIdb 1031MEGxp0_000359SCHEMBL1201687CHEMBL1224646DTXSID80915042AESMRHCYHARBLU-UHFFFAOYSA-N
Minimized Energy
2.79
Molecular Volume
249.01
Molecular Weight
316.305
Molecule Formula
C17H16O6
Num Macro Chains
0
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.258
Admet Ext Hepatotoxic
0.833684
Admet Unknown Alog P98
0
Molecular Surface Area
304.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.393
Admet Ext Ppb Applicability#Md
11.4912
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.502
Admet Ext Ppb Applicability#Mdpvalue
0.251774
Molecular Fractional Polar Surface Area
0.351
Admet Ext Hepatotoxic Applicability#Md
11.1645
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003626