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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10796
- Core Entity Id
- 15163
- Source Entity Count
- 1
- Preferred Name
- Angelidiol
- Name En
- Pubchem Id
- 134715205
- Smiles Canonical
- CC(CO)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
- Molecular Formula
- C14H14O5
- Molecular Weight
- 262.2610
- Inchikey
- QWQZTILKTKQJTA-SMDDNHRTSA-N
- Inchi
- InChI=1S/C14H14O5/c1-14(17,7-15)11-6-9-10(18-11)4-2-8-3-5-12(16)19-13(8)9/h2-5,11,15,17H,6-7H2,1H3/t11-,14+/m0/s1
- Isomeric Smiles
- C[C@@](CO)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8398
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7840
- Polar Surface Area
- 75.9900
- Molecular Volume
- 199.9600
- Alogp
- 1.1410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angelidiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Angelidiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angelidiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angelidiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Angelidiol
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
Name
156009-77-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
156009-77-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Heramandiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
angelidiol; heramandiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DoubIeteeth Pubescent AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
独活DU HUODoubleteeth Pubescent Angelica156009-77-7Heramandiolangelidiol; heramandiolDoubIeteeth Pubescent AngeIica
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016095HBIN029133
Npass
NPC275769NPC211454
Tcmid
119431087
Sym Map
SMIT14299
Pub Chem
1347152055318019
Tcmbank
TCMBANKIN047808TCMBANKIN020129TCMBANKIN059363
Etcm Ingredient
AngelidiolHeramandiol
Itcmdb Generated
ITX-INGREDIENT-155A89DFFDB2ITX-INGREDIENT-E3FBC7D5BEC5ITX-INGREDIENT-2F7A1479B9CFITX-INGREDIENT-780913426C27
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
1.91398
Jy
2.01324
Bic
0.79175
Cic
0.52631
Phi
2.79334
Sic
0.8761
Log D
1.141
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
1.141
Chi 0
13.621
Chi 1
9.00916
Chi 2
8.8539
In Ch I
InChI=1S/C14H14O5/c1-14(17,7-15)11-6-9-10(18-11)4-2-8-3-5-12(16)19-13(8)9/h2-5,11,15,17H,6-7H2,1H3/t11-,14+/m0/s1
Mol Wt
262.261
Pmi X
95.0339
Energy
40.51
Sc 3 C
10
Sc 3 P
43
Smiles
CC(CO)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)Oc1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c(C([H])([H])[C@@]([H])([C@@](O[H])(C([H])([H])[H])C([H])([H])O[H])O3)c13
Zagreb
106
Chi 3 C
2.08898
Chi 3 P
7.53433
Chi V 0
10.4201
Chi V 1
6.06743
Chi V 2
5.04093
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.49215
Mol Log P
0.8398000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.958
Chi 3 Ch
0
Dipole X
6.06415
Dipole Y
6.27442
Dipole Z
1.5421
Iac Mean
1.4621
In Ch Ikey
QWQZTILKTKQJTA-SMDDNHRTSA-N
Is Chiral
0
Suppress
0
Tcm Name
独活
Admet Bbb
-1.016
Chi V 3 C
0.99574
Chi V 3 P
3.52209
Es Sum D O
11.321
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
3
Hbd Count
1
Iac Total
48.2494
Jurs Rasa
0.60549
Jurs Rncg
0.21729
Jurs Rncs
10.058
Jurs Rpcg
0.36425
Jurs Rpcs
3.43109
Jurs Rpsa
0.3945
Jurs Sasa
428.011
Jurs Tasa
259.158
Jurs Tpsa
168.853
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
68.7772
Shadow Xz
42.1835
Shadow Yz
29.2569
Shadow Nu
2.39213
Tcm Name2
DU HUO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2007_3d_all/01194.mol2
Reference
8, 344, 1521
Chi V 3 Ch
0
Dipole Mag
8.86117
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
19.241
Es Sum Ss O
10.857
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5011
Kappa 2 Am
4.2455
Kappa 3 Am
2.00522
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.581
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.641
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.06
Es Sum Dss C
-0.419
Es Sum S Ch3
1.515
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.722
Jurs Dpsa 3
66.2436
Jurs Fnsa 1
0.70995
Jurs Fnsa 2
-1.2849
Jurs Fnsa 3
-0.13736
Jurs Fpsa 1
0.29004
Jurs Fpsa 2
0.23128
Jurs Fpsa 3
0.01741
Jurs Pnsa 1
303.866
Jurs Pnsa 2
-549.949
Jurs Pnsa 3
-58.7912
Jurs Ppsa 1
124.144
Jurs Ppsa 3
7.45237
Jurs Wnsa 1
130.058
Jurs Wnsa 2
-235.384
Jurs Wnsa 3
-25.1633
Jurs Wpsa 1
53.1352
Jurs Wpsa 3
3.18969
Num Pi Bonds
0
Tcm Name En
Doubleteeth Pubescent Angelica
Admet Psa 2 D
76.791
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
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
-0.553
Es Sum Sss Nh
0
Es Sum Ssss C
-1.333
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.141
Admet Ext Ppb
-3.96664
Drug Likeness
0.784
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
2
Es Count Dss C
1
Es Count S Ch3
1
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.96467
Shadow Xyfrac
0.63281
Shadow Xzfrac
0.6331
Shadow Yzfrac
0.64393
Strain Energy
24.85
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
262.084
Molecular Sasa
422.568
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6249
Shadow Ylength
8.60878
Shadow Zlength
5.27766
Admet Bbb Level
3
Isomeric Smiles
C[C@@](CO)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
Molecular Savol
373.566
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.24449
Admet Solubility
-2.105
Canonical Smiles
CC(CO)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
Herb Alias Names
156009-77-7
Minimized Energy
15.66
Molecular Weight
262.080
Molecular Volume
199.96
Molecular Weight
262.258262.26 g/mol
Molecule Formula
C14H14O5
Num Macro Chains
0
Molecular Formula
C14H14O5
Molecular Formula
C14H14O5
Molecular Formula
C14H14O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.089
Admet Ext Hepatotoxic
-2.66765
Admet Unknown Alog P98
0
Molecular Surface Area
252.26
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.299
Admet Ext Ppb Applicability#Md
13.6614
Fda Maximum Daily Dose (Fdamdd)
0.088
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1528
Admet Ext Ppb Applicability#Mdpvalue
0.000455
Molecular Fractional Polar Surface Area
0.301
Admet Ext Hepatotoxic Applicability#Md
12.6809
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
8e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.784