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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22370
- Core Entity Id
- 28049
- Source Entity Count
- 1
- Preferred Name
- Isoangelol
- Name En
- Pubchem Id
- 51666243
- Smiles Canonical
- C/C=C(\C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O
- Molecular Formula
- C20H24O7
- Molecular Weight
- 376.4050
- Inchikey
- BAHUBXAYVOCLNA-MKWBBVNXSA-N
- Inchi
- InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4839
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4530
- Polar Surface Area
- 102.2900
- Molecular Volume
- 308.0100
- Alogp
- 2.7650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoangelol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoangelol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoangelol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoangelol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoangelol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoangelol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
独活DU HUODoubleteeth Pubescent Angelica
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030426
Npass
NPC113104
Tcmid
11218
Sym Map
SMIT15977
Tcm Id
3533
Pub Chem
51666243
Tcmbank
TCMBANKIN050677
Etcm Ingredient
Isoangelol
Itcmdb Generated
ITX-INGREDIENT-6247E22EEFD7ITX-INGREDIENT-FCF617D6D96C
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.01414
Jx
2.45825
Jy
2.6006
Bic
0.78259
Cic
0.74074
Phi
6.45587
Sic
0.84421
Log D
2.765
Sc 0
27
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
2.765
Chi 0
20.353
Chi 1
12.5779
Chi 2
12.159
In Ch I
InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m0/s1
Mol Wt
376.4050000000001
Pmi X
333.688
Energy
31.38
Sc 3 C
13
Sc 3 P
51
Smiles
c1([C@@]([H])(OC(\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])=O)[C@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])O[H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1OC([H])([H])[H]
Zagreb
138
Chi 3 C
3.06493
Chi 3 P
9.52983
Chi V 0
15.9771
Chi V 1
8.44259
Chi V 2
6.78251
Kappa 1
23.2806
Kappa 2
9.66686
Kappa 3
5.75778
Mol Log P
2.483900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.713
Chi 3 Ch
0
Dipole X
-0.47276
Dipole Y
7.41123
Dipole Z
0.11273
Iac Mean
1.43459
In Ch Ikey
BAHUBXAYVOCLNA-MKWBBVNXSA-N
Is Chiral
0
Suppress
0
Tcm Name
独活
Admet Bbb
-0.93
Chi V 3 C
1.43169
Chi V 3 P
4.27775
Es Sum D O
23.752
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
1
Iac Total
73.1645
Jurs Rasa
0.72607
Jurs Rncg
0.15279
Jurs Rncs
3.83084
Jurs Rpcg
0.24713
Jurs Rpcs
2.32793
Jurs Rpsa
0.27392
Jurs Sasa
572.149
Jurs Tasa
415.425
Jurs Tpsa
156.724
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
98.5218
Shadow Xz
53.7261
Shadow Yz
52.6814
Shadow Nu
2.17546
Tcm Name2
DU HUO
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4331.mol2
Reference
8, 79
Chi V 3 Ch
0
Dipole Mag
7.42714
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
20.946
Es Sum Ss O
15.986
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.1436
Kappa 2 Am
8.24403
Kappa 3 Am
4.76716
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.07
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.425
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.397
Es Sum Dss C
-0.79
Es Sum S Ch3
7.498
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.47
Jurs Dpsa 3
64.3597
Jurs Fnsa 1
0.71801
Jurs Fnsa 2
-1.8216
Jurs Fnsa 3
-0.09669
Jurs Fpsa 1
0.28198
Jurs Fpsa 2
0.3314
Jurs Fpsa 3
0.0158
Jurs Pnsa 1
410.809
Jurs Pnsa 2
-1042.22
Jurs Pnsa 3
-55.3162
Jurs Ppsa 1
161.339
Jurs Ppsa 3
9.04355
Jurs Wnsa 1
235.044
Jurs Wnsa 2
-596.306
Jurs Wnsa 3
-31.6491
Jurs Wpsa 1
92.3102
Jurs Wpsa 3
5.17425
Num Pi Bonds
0
Tcm Name En
Doubleteeth Pubescent Angelica
Admet Psa 2 D
103.022
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.647
Es Sum Sss Nh
0
Es Sum Ssss C
-1.558
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
2.765
Admet Ext Ppb
0.509312
Drug Likeness
0.453
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
Es Count S Ch3
5
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
24
Num Ring Bonds
11
Organic Count
27
Rad Of Gyration
3.42213
Shadow Xyfrac
0.52722
Shadow Xzfrac
0.59411
Shadow Yzfrac
0.61329
Strain Energy
28.75
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
376.152
Molecular Sasa
578.95
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.026
Shadow Ylength
13.323
Shadow Zlength
6.44738
Admet Bbb Level
3
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O
Molecular Savol
507.558
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.39443
Admet Solubility
-3.498
Canonical Smiles
CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O
Minimized Energy
2.63
Molecular Weight
376.150
Molecular Volume
308.01
Molecular Weight
376.4
Molecule Formula
C20H24O7
Num Macro Chains
0
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
159.425
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.306
Admet Ext Hepatotoxic
-0.547697
Admet Unknown Alog P98
0
Molecular Surface Area
406.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
102.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
11.6576
Fda Maximum Daily Dose (Fdamdd)
0.474
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.4927
Admet Ext Ppb Applicability#Mdpvalue
0.189169
Molecular Fractional Polar Surface Area
0.251
Admet Ext Hepatotoxic Applicability#Md
12.583
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.453