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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4880
- Core Entity Id
- 8615
- Source Entity Count
- 1
- Preferred Name
- 3-o-angeloylhamaudol
- Name En
- Pubchem Id
- 56643444
- Smiles Canonical
- CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- GLVOOJKVWKZSGR-DIEDAUMRSA-N
- Inchi
- InChI=1S/C20H22O6/c1-6-10(2)19(23)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)22)13(21)7-11(3)24-15/h6-7,9,16,22H,8H2,1-5H3/b10-6-/t16-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C
- Cas Id
- Ob Score
- 12.0066
- Mol Logp
- 3.3985
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6540
- Polar Surface Area
- 82.0600
- Molecular Volume
- 293.9500
- Alogp
- 3.7150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-O-Angeloylhamaudol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-O-angeloylhamaudol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-O-angeloylhamaudol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-o-angeloylhamaudol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-O-Angeloyl-Hamaudol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-o-angeloylhamaudol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Saposhnikovia divaricata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
3 inverted exclamation marka-O-Angeloylhamaudol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3 inverted exclamation marka-O-Angeloylhamaudol
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Angeloylhamaudol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-o-angeloylhamaudol
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-Angeloylhamaudol
Role
alias
Source
HERB_v2
Preferred
No
Name
3a?O-Angeloylhamaudol
Role
alias
Source
HERB_v2
Preferred
No
Name
3a?O-Angeloylhamaudol
Role
alias
Source
itcmdb_public
Preferred
No
Name
84272-84-4
Role
alias
Source
HERB_v2
Preferred
No
Name
84272-84-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSXB0
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSXB0
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040734257
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734257
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2059289
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2059289
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69931
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69931
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7333
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7333
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10609
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10609
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3'-O-Angeloylhamaudol3-O-Angeloyl-Hamaudol防风Saposhnikovia divaricata(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-2-methylbut-2-enoate3 inverted exclamation marka-O-Angeloylhamaudol3a?O-Angeloylhamaudol84272-84-4AC1NSXB0AKOS040734257CHEMBL2059289DA-69931FS-7333HY-N106091.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009121HBIN009122
Npass
NPC180051NPC180351
Tcmid
12112403030606
Tcmsp
MOL011736
Sym Map
SMIT01203SMIT18500SMIT21221
Tcm Id
24344
Pub Chem
56643444
Tcmbank
TCMBANKIN041351TCMBANKIN041747TCMBANKIN059392
Etcm Ingredient
3'-O-angeloylhamaudol
Itcmdb Generated
ITX-INGREDIENT-23085759EBBEITX-INGREDIENT-5D8B8E088868ITX-INGREDIENT-F380AC209C33
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.94622
Jx
1.92826
Jy
2.03294
Bic
0.76935
Cic
0.75421
Phi
4.70514
Sic
0.83954
Log D
3.714
Sc 0
26
Sc 1
28
Sc 2
43
Type
Other ingredients
Alog P
3.715
Chi 0
19.2233
Chi 1
12.1351
Chi 2
12.1339
In Ch I
InChI=1S/C20H22O6/c1-6-10(2)19(23)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)22)13(21)7-11(3)24-15/h6-7,9,16,22H,8H2,1-5H3/b10-6-/t16-/m0/s1
Mol Wt
358.3900000000001
Pmi X
123.519
Energy
33.67
Sc 3 C
14
Sc 3 P
57
Smiles
CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)Cc12c(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])C1([H])[H])c([H])c3c(C(=O)C([H])=C(C([H])([H])[H])O3)c2O[H]
Zagreb
142
37 Flag
37
Chi 3 C
2.96357
Chi 3 P
9.89593
Chi V 0
15.505
Chi V 1
8.45938
Chi V 2
7.07157
C Count
20
Kappa 1
20.727
Kappa 2
7.78799
Kappa 3
4.07756
Mol Log P
3.398520000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
97.496
Chi 3 Ch
0
Dipole X
0.79407
Dipole Y
-2.22823
Dipole Z
-0.18219
Iac Mean
1.41713
In Ch Ikey
GLVOOJKVWKZSGR-DIEDAUMRSA-N
Is Chiral
0
Ob Score
12.0065988312.00659912.007
Suppress
0
Tcm Name
防风
Admet Bbb
-0.307
Chi V 3 C
1.49925
Chi V 3 P
4.72257
Es Sum D O
24.424
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
5
Hbd Count
1
Iac Total
68.0224
Jurs Rasa
0.77738
Jurs Rncg
0.17059
Jurs Rncs
5.66633
Jurs Rpcg
0.25102
Jurs Rpcs
1.33382
Jurs Rpsa
0.22261
Jurs Sasa
554.271
Jurs Tasa
430.883
Jurs Tpsa
123.389
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
95.6794
Shadow Xz
62.4282
Shadow Yz
32.0645
Shadow Nu
2.74847
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/防风/structure/3'-O-angeloylhamaudol.mol2/TCM_database/2007_3d_all/01211.mol2
Reference
22500
Chi V 3 Ch
0
Dipole Mag
2.37249
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
10.652
Es Sum Ss O
17.145
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6646
Kappa 2 Am
6.55433
Kappa 3 Am
3.31892
Num Hdonors
1
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
2
Es Count T N
0
Es Sum Aa Ch
1.606
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.035
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3
Es Sum Dss C
0.177
Es Sum S Ch3
8.721
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-284.728
Jurs Dpsa 3
55.174
Jurs Fnsa 1
0.75684
Jurs Fnsa 2
-1.59563
Jurs Fnsa 3
-0.08653
Jurs Fpsa 1
0.24315
Jurs Fpsa 2
0.27927
Jurs Fpsa 3
0.01301
Jurs Pnsa 1
419.5
Jurs Pnsa 2
-884.411
Jurs Pnsa 3
-47.9604
Jurs Ppsa 1
134.772
Jurs Ppsa 3
7.21363
Jurs Wnsa 1
232.517
Jurs Wnsa 2
-490.204
Jurs Wnsa 3
-26.5831
Jurs Wpsa 1
74.7001
Jurs Wpsa 3
3.99831
Num Pi Bonds
0
Tcm Name En
Saposhnikovia divaricata
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
82.207
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.236
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.613
Es Sum Sss Nh
0
Es Sum Ssss C
-0.805
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
3.715
Admet Ext Ppb
-0.632872
Drug Likeness
0.654
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
3.15638
Shadow Xyfrac
0.66885
Shadow Xzfrac
0.56824
Shadow Yzfrac
0.61607
Strain Energy
26.51
Es Count Ss Ch2
1
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
358.142
Molecular Sasa
546.795
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.3767
Shadow Ylength
8.23223
Shadow Zlength
6.32231
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C
Molecular Savol
479.456
Molecule Weight
358.42
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.613143
Admet Solubility
-4.977
Canonical Smiles
CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C
Herb Alias Names
3'-O-Angeloylhamaudol84272-84-43 inverted exclamation marka-O-Angeloylhamaudol3a?O-AngeloylhamaudolCHEMBL2059289HY-N10609AKOS040734257FS-7333DA-69931
Minimized Energy
7.16
Molecular Weight
358.140
Molecular Volume
293.95
Molecular Weight
358.385358.4 g/mol358.42
Molecule Formula
C20H22O6
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
123.923
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.901
Admet Ext Hepatotoxic
0.958607
Admet Unknown Alog P98
0
Molecular Surface Area
373.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
82.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
13.4316
Fda Maximum Daily Dose (Fdamdd)
0.477
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.101
Admet Ext Ppb Applicability#Mdpvalue
0.001153
Molecular Fractional Polar Surface Area
0.219
Admet Ext Hepatotoxic Applicability#Md
13.1566
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.654