ITCMDBv1
IngredientID 11953

Baeomycesic acid

C19H18O8

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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11953
Core Entity Id
16453
Source Entity Count
1
Preferred Name
Baeomycesic acid
Name En
Pubchem Id
5321461
Smiles Canonical
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O
Molecular Formula
C19H18O8
Molecular Weight
374.3450
Inchikey
DUIBXZLCROUOFD-UHFFFAOYSA-N
Inchi
InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O
Cas Id
Ob Score
Mol Logp
2.7616
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.4140
Polar Surface Area
130.3600
Molecular Volume
286.0600
Alogp
3.6090

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Baeomycesic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baeomycesic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baeomycesic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
644-66-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
644-66-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Baeomycesicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
Baeomycesicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baeomycessaure
Role
alias
Source
HERB_v2
Preferred
No
Name
Baeomycessaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144121
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144121
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2227773
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2227773
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18621794
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18621794
Role
alias
Source
itcmdb_public
Preferred
No
Name
baeomycesicacid
Role
alias
Source
TCMBank
Preferred
No
Name
斑鸠;板九
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN JIU;Thamnolia vermicularis var. subuliformis;Thamnoliaceae
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rufous Turtle Dove
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid644-66-6BaeomycesicacidBaeomycessaureCHEBI:144121CHEMBL2227773SCHEMBL18621794斑鸠;板九BAN JIU;Thamnolia vermicularis var. subuliformis;ThamnoliaceaeRufous Turtle Dove

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017507
Npass
NPC89625
Tcmid
210130642
Pub Chem
5321461
Tcmbank
TCMBANKIN023761TCMBANKIN051176
Itcmdb Generated
ITX-INGREDIENT-86DCAB4713D2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63397
Jx
2.43186
Jy
2.56943
Bic
0.69757
Cic
1.12091
Phi
5.99088
Sic
0.76426
Log D
2.138
Sc 0
27
Sc 1
28
Sc 2
41
Alog P
3.609
Chi 0
20.4637
Chi 1
12.6323
Chi 2
11.6155
In Ch I
InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)
Mol Wt
374.3450000000001
Pmi X
142.53
Energy
69.37
Sc 3 C
12
Sc 3 P
56
Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O
Zagreb
138
Chi 3 C
2.30942
Chi 3 P
9.82838
Chi V 0
15.1149
Chi V 1
7.77876
Chi V 2
5.88573
Kappa 1
23.2806
Kappa 2
9.66686
Kappa 3
4.77551
Mol Log P
2.761560000000002
Sc 3 Ch
0
Alog P Mr
95.687
Chi 3 Ch
0
Dipole X
0.56337
Dipole Y
1.98627
Dipole Z
0.01132
Iac Mean
1.49698
In Ch Ikey
DUIBXZLCROUOFD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
斑鸠;板九
Chi V 3 C
0.9278
Chi V 3 P
4.16127
Es Sum D O
35.019
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
2
Iac Total
67.3641
Jurs Rasa
0.60561
Jurs Rncg
0.1323
Jurs Rncs
3.71419
Jurs Rpcg
0.21384
Jurs Rpcs
2.11764
Jurs Rpsa
0.39438
Jurs Sasa
555.543
Jurs Tasa
336.446
Jurs Tpsa
219.097
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
105.863
Shadow Xz
48.8433
Shadow Yz
25.8845
Shadow Nu
5.00738
Tcm Name2
BAN JIU;Thamnolia vermicularis var. subuliformis;Thamnoliaceae
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/776.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.06465
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
29.53
Es Sum Ss O
10.258
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5605
Kappa 2 Am
7.86719
Kappa 3 Am
3.70255
Num Hdonors
3
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.704
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.259
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.354
Es Sum Dss C
-2.287
Es Sum S Ch3
5.677
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-229.966
Jurs Dpsa 3
86.6795
Jurs Fnsa 1
0.70697
Jurs Fnsa 2
-1.92189
Jurs Fnsa 3
-0.1252
Jurs Fpsa 1
0.29302
Jurs Fpsa 2
0.41207
Jurs Fpsa 3
0.03083
Jurs Pnsa 1
392.754
Jurs Pnsa 2
-1067.69
Jurs Pnsa 3
-69.5499
Jurs Ppsa 1
162.789
Jurs Ppsa 3
17.1295
Jurs Wnsa 1
218.192
Jurs Wnsa 2
-593.146
Jurs Wnsa 3
-38.638
Jurs Wpsa 1
90.4361
Jurs Wpsa 3
9.5162
Num Pi Bonds
0
Tcm Name En
Rufous Turtle Dove
Admet Psa 2 D
132.209
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
8
Num H Donors
3
Admet Alog P98
3.609
Admet Ext Ppb
0.541085
Drug Likeness
0.414
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
1
Es Count Dss C
2
Es Count S Ch3
4
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.92668
Shadow Xyfrac
0.65794
Shadow Xzfrac
0.83591
Shadow Yzfrac
0.80555
Strain Energy
51.53
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
374.1
Molecular Sasa
564.912
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1051
Shadow Ylength
9.4065
Shadow Zlength
3.41598
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O
Molecular Savol
502.29
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.80036
Admet Solubility
-4.415
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O
Herb Alias Names
4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid644-66-6BaeomycesicacidBaeomycessaureCHEMBL2227773SCHEMBL18621794CHEBI:144121
Minimized Energy
17.84
Molecular Volume
286.06
Molecular Weight
374.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
215.735
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.556
Admet Ext Hepatotoxic
1.03975
Admet Unknown Alog P98
0
Molecular Surface Area
384.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
130.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.381
Admet Ext Ppb Applicability#Md
11.0309
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4726
Admet Ext Ppb Applicability#Mdpvalue
0.470679
Molecular Fractional Polar Surface Area
0.339
Admet Ext Hepatotoxic Applicability#Md
10.4031
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.03465