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Herb: 6Ingredient: 1Target: 1Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35121
- Core Entity Id
- 42224
- Source Entity Count
- 1
- Preferred Name
- Thamnolic acid
- Name En
- Pubchem Id
- 4316933
- Smiles Canonical
- CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC
- Molecular Formula
- C19H16O11
- Molecular Weight
- 420.3260
- Inchikey
- RNCJCRJLNVRWJX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27)
- Isomeric Smiles
- CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8569
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2610
- Polar Surface Area
- 187.8800
- Molecular Volume
- 304.2400
- Alogp
- 2.5110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thamnolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thamnolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thamnolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thamnolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(3-Carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-Carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-{[(3-carboxy-2-hydroxy-4-methoxy-6-methylphenyl)carbonyl]oxy}-5-formyl-4,6-dihydroxy-2-methylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-{[(3-carboxy-2-hydroxy-4-methoxy-6-methylphenyl)carbonyl]oxy}-5-formyl-4,6-dihydroxy-2-methylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3-formyl-2,4-dihydroxy-6-methylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3-formyl-2,4-dihydroxy-6-methylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030489253
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030489253
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144235
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144235
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL566018
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL566018
Role
alias
Source
HERB_v2
Preferred
No
Name
Thamnolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thamnolate
Role
alias
Source
HERB_v2
Preferred
No
Name
thamnolicacid
Role
alias
Source
TCMBank
Preferred
No
Name
雪茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUE CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vermiculate Thamnolia Thallus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(3-Carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoate3-{[(3-carboxy-2-hydroxy-4-methoxy-6-methylphenyl)carbonyl]oxy}-5-formyl-4,6-dihydroxy-2-methylbenzoic acid5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3-formyl-2,4-dihydroxy-6-methylbenzoic acidAKOS030489253CHEBI:144235STL566018Thamnolatethamnolicacid雪茶XUE CHAVermiculate Thamnolia Thallus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046233
Npass
NPC234606
Tcmid
2125532055
Pub Chem
4316933
Tcmbank
TCMBANKIN021419TCMBANKIN051095
Etcm Ingredient
Thamnolic acid
Itcmdb Generated
ITX-INGREDIENT-9207FF883363ITX-INGREDIENT-00CBF4853844
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60151
Jx
2.5851
Jy
2.75665
Bic
0.67223
Cic
1.30537
Phi
6.69583
Sic
0.73397
Log D
-0.82
Sc 0
30
Sc 1
31
Sc 2
46
Alog P
2.511
Chi 0
22.9113
Chi 1
13.9705
Chi 2
12.9868
In Ch I
InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27)
Mol Wt
420.3260000000001
Pmi X
239.282
Energy
80.32
Sc 3 C
14
Sc 3 P
64
Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC
Zagreb
154
Chi 3 C
2.68003
Chi 3 P
10.8422
Chi V 0
15.8402
Chi V 1
8.10275
Chi V 2
6.05202
Kappa 1
26.2539
Kappa 2
10.7448
Kappa 3
5.16796
Mol Log P
1.856940000000001
Sc 3 Ch
0
Alog P Mr
99.098
Chi 3 Ch
0
Dipole X
3.40759
Dipole Y
-0.16801
Dipole Z
-0.00952
Iac Mean
1.55042
In Ch Ikey
RNCJCRJLNVRWJX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
雪茶
Chi V 3 C
0.93962
Chi V 3 P
4.30403
Es Sum D O
46.684
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
6
Hbd Count
3
Iac Total
71.3195
Jurs Rasa
0.4485
Jurs Rncg
0.10073
Jurs Rncs
2.39619
Jurs Rpcg
0.15325
Jurs Rpcs
1.55466
Jurs Rpsa
0.55149
Jurs Sasa
581.592
Jurs Tasa
260.848
Jurs Tpsa
320.744
Num Atoms
30
Num Bonds
31
Num Rings
2
Shadow Xy
115.062
Shadow Xz
46.9122
Shadow Yz
26.7953
Shadow Nu
4.83505
Tcm Name2
XUE CHA
V Adj Equ
325.587
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/8380.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.41174
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
48.942
Es Sum Ss O
9.884
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1222
Kappa 2 Am
8.68753
Kappa 3 Am
3.97402
Num Hdonors
5
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
1.155
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-7.28
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
-0.036
Es Sum Dss C
-4.618
Es Sum S Ch3
3.599
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-219.303
Jurs Dpsa 3
116.607
Jurs Fnsa 1
0.68853
Jurs Fnsa 2
-2.45508
Jurs Fnsa 3
-0.16282
Jurs Fpsa 1
0.31146
Jurs Fpsa 2
0.61134
Jurs Fpsa 3
0.03767
Jurs Pnsa 1
400.448
Jurs Pnsa 2
-1427.85
Jurs Pnsa 3
-94.6939
Jurs Ppsa 1
181.145
Jurs Ppsa 3
21.9134
Jurs Wnsa 1
232.897
Jurs Wnsa 2
-830.428
Jurs Wnsa 3
-55.0732
Jurs Wpsa 1
105.352
Jurs Wpsa 3
12.7446
Num Pi Bonds
0
Tcm Name En
Vermiculate Thamnolia Thallus
Admet Psa 2 D
191.14
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
5
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
11
Num H Donors
5
Admet Alog P98
2.51
Admet Ext Ppb
0.425003
Drug Likeness
0.261
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
3
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
9
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
30
Rad Of Gyration
4.06208
Shadow Xyfrac
0.71895
Shadow Xzfrac
0.83266
Shadow Yzfrac
0.80952
Strain Energy
60.88
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
420.069
Molecular Sasa
590.061
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5047
Shadow Ylength
9.69664
Shadow Zlength
3.41355
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC
Molecular Savol
528.641
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.34105
Admet Solubility
-4.579
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC
Herb Alias Names
5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3-formyl-2,4-dihydroxy-6-methylbenzoic acidThamnolateCHEBI:144235STL566018AKOS0304892533-(3-Carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoate3-{[(3-carboxy-2-hydroxy-4-methoxy-6-methylphenyl)carbonyl]oxy}-5-formyl-4,6-dihydroxy-2-methylbenzoic acid
Minimized Energy
19.44
Molecular Weight
420.070
Molecular Volume
304.24
Molecular Weight
420.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H16O11
Molecular Formula
C19H16O11
Molecular Formula
C19H16O11
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
313.577
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.443
Admet Ext Hepatotoxic
-0.198379
Admet Unknown Alog P98
0
Molecular Surface Area
409.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
187.88
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.531
Admet Ext Ppb Applicability#Md
11.8824
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.546
Admet Ext Ppb Applicability#Mdpvalue
0.121999
Molecular Fractional Polar Surface Area
0.458
Admet Ext Hepatotoxic Applicability#Md
10.4713
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.028988
Quantitative Estimate Of Drug Likeness（Qed）
0.261