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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12894
- Core Entity Id
- 17502
- Source Entity Count
- 1
- Preferred Name
- Bolusanthol b
- Name En
- Pubchem Id
- 10594416
- Smiles Canonical
- CC(C)=CCc1cc([C@H]2COc3cc(O)cc(O)c3C2=O)cc(O)c1O
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3740
- Inchikey
- HCLPXVZSJXUHTK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C(=CC(=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O)O)C
- Cas Id
- Ob Score
- 39.9439
- Mol Logp
- 3.3766
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4960
- Polar Surface Area
- 107.2200
- Molecular Volume
- 284.6800
- Alogp
- 3.8710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bolusanthol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bolusanthol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bolusanthol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bolusanthol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bolusanthol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
败酱草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白花败酱
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Herba Patriniae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
败酱草白花败酱Herba Patriniae3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018711
Npass
NPC264949
Tcmsp
MOL001678
Sym Map
SMIT04054
Pub Chem
10594416
Tcmbank
TCMBANKIN037659
Etcm Ingredient
bolusanthol B
Itcmdb Generated
ITX-INGREDIENT-848AFB3AF11D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64237
Jx
1.95965
Jy
2.0369
Bic
0.70453
Cic
1.05806
Phi
5.04085
Sic
0.7749
Log D
3.725
Sc 0
26
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
3.871
Chi 0
19.0077
Chi 1
12.2738
Chi 2
11.7908
In Ch I
InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3
Mol Wt
356.374
Pmi X
218.375
Energy
37.35
Sc 3 C
11
Sc 3 P
54
Smiles
c1([H])c(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c([H])c(O[H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c2[H])C3=O)c3c1O[H]
Zagreb
138
37 Flag
37
Chi 3 C
2.30042
Chi 3 P
9.4754
Chi V 0
14.4837
Chi V 1
8.18682
Chi V 2
6.59923
C Count
20
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
4.54321
Mol Log P
3.376600000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.752
Chi 3 Ch
0
Dipole X
3.42196
Dipole Y
-4.38681
Dipole Z
0.33642
Iac Mean
1.42819
In Ch Ikey
HCLPXVZSJXUHTK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.94385739.9438571639.944
Suppress
0
Tcm Name
败酱草
Chi V 3 C
1.02891
Chi V 3 P
4.35816
Es Sum D O
12.845
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
2
Hbd Count
4
Iac Total
65.697
Jurs Rasa
0.60607
Jurs Rncg
0.14708
Jurs Rncs
7.56474
Jurs Rpcg
0.20709
Jurs Rpcs
1.25048
Jurs Rpsa
0.39392
Jurs Sasa
554.327
Jurs Tasa
335.963
Jurs Tpsa
218.364
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.625
Shadow Xz
51.0575
Shadow Yz
33.9704
Shadow Nu
4.06365
Tcm Name2
白花败酱
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/败酱草/白花败酱/structure/bolusanthol B.mol2
Chi V 3 Ch
0
Dipole Mag
5.57378
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
39.653
Es Sum Ss O
5.533
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4414
Kappa 2 Am
7.10697
Kappa 3 Am
3.62823
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
5.34
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.016
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.904
Es Sum Dss C
0.687
Es Sum S Ch3
3.849
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-386.708
Jurs Dpsa 3
92.487
Jurs Fnsa 1
0.8488
Jurs Fnsa 2
-2.08167
Jurs Fnsa 3
-0.15373
Jurs Fpsa 1
0.15119
Jurs Fpsa 2
0.12953
Jurs Fpsa 3
0.01311
Jurs Pnsa 1
470.517
Jurs Pnsa 2
-1153.92
Jurs Pnsa 3
-85.2148
Jurs Ppsa 1
83.8096
Jurs Ppsa 3
7.27217
Jurs Wnsa 1
260.82
Jurs Wnsa 2
-639.651
Jurs Wnsa 3
-47.2369
Jurs Wpsa 1
46.4579
Jurs Wpsa 3
4.03116
Num Pi Bonds
0
Tcm Name En
Herba Patriniae
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
0.41
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.741
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
3.871
Admet Ext Ppb
-1.70297
Drug Likeness
0.496
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
1
Es Count Dss C
2
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
20
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.96913
Shadow Xyfrac
0.53383
Shadow Xzfrac
0.74149
Shadow Yzfrac
0.72514
Strain Energy
33.77
Es Count Ss Ch2
2
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
356.126
Molecular Sasa
551.969
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7276
Shadow Ylength
11.3804
Shadow Zlength
4.11639
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O)O)C
Molecular Savol
487.391
Molecule Weight
356.4
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.044904
Admet Solubility
-4.241
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O)O)C
Herb Alias Names
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Minimized Energy
3.58
Molecular Weight
356.130
Molecular Volume
284.68
Molecular Weight
356.369
Num Macro Chains
0
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.196
Admet Ext Hepatotoxic
0.851211
Admet Unknown Alog P98
0
Molecular Surface Area
353.86
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.346
Admet Ext Ppb Applicability#Md
13.2337
Fda Maximum Daily Dose (Fdamdd)
0.617
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.506
Admet Ext Ppb Applicability#Mdpvalue
0.002445
Molecular Fractional Polar Surface Area
0.303
Admet Ext Hepatotoxic Applicability#Md
13.4104
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.496