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Herb: 4Ingredient: 1Target: 13Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31200
- Core Entity Id
- 37865
- Source Entity Count
- 1
- Preferred Name
- Qianhucoumarin a
- Name En
- Pubchem Id
- 6444285
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
- Molecular Formula
- C19H20O6
- Molecular Weight
- 344.3630
- Inchikey
- QPLSCFLMIOADPA-AVTSYZAUSA-N
- Inchi
- InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17-/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
- Cas Id
- 150135-35-6
- Ob Score
- 25.5158
- Mol Logp
- 2.8754
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5120
- Polar Surface Area
- 82.0600
- Molecular Volume
- 275.7700
- Alogp
- 3.1230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Hydroxy-4'-Tigloyloxy-3',4'-Dihydroseslin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-Hydroxy-4'-Tigloyloxy-3',4'-Dihydroseslin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Qianhucoumarin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Qianhucoumarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Qianhucoumarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
qianhucoumarin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白花前胡; 分叉当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Hogfennel; Furcate Angelica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [(9R,10R)-9-hydroxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
150135-35-6
Role
alias
Source
HERB_v2
Preferred
No
Name
150135-35-6
Role
alias
Source
TCMBank
Preferred
No
Name
150135-35-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(E)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(E)))-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(E)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762262
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762262
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148767
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148767
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67054
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67054
Role
alias
Source
itcmdb_public
Preferred
No
Name
G88996
Role
alias
Source
itcmdb_public
Preferred
No
Name
G88996
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8632
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8632
Role
alias
Source
itcmdb_public
Preferred
No
Name
Qianhucoumarin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Qianhucoumarin A
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
D-Laserpitin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-laserpitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
d-laserpitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
134002-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735977
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3402553
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0891678
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62937
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7923
Role
alias
Source
itcmdb_public
Preferred
No
Name
G88980
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12098
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3'-Hydroxy-4'-Tigloyloxy-3',4'-Dihydroseslin白花前胡; 分叉当归BAI HUA QIAN HUWhiteflower Hogfennel; Furcate Angelica*(E)-2-methylbut-2-enoic acid [(9R,10R)-9-hydroxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester(E)-2-methylbut-2-enoic acid [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester150135-35-62-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(E)))-AKOS040762262CS-0148767DA-67054G88996HY-N8632[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoateD-Laserpitin134002-17-8AKOS040735977CHEMBL3402553CS-0891678DA-62937FS-7923G88980HY-N12098
Cross References
Trusted external identifiers retained for this final record.
Cas
150135-35-6
Herb
HBIN008675HBIN041431HBIN024301
Npass
NPC135295NPC55711NPC312881
Tcmid
1826812522
Tcmsp
MOL013096
Sym Map
SMIT13793SMIT16251
Tcm Id
1441
Pub Chem
644428551396729
Tcmbank
TCMBANKIN053929TCMBANKIN059376TCMBANKIN046905
Etcm Ingredient
3'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslinQianhucoumarin AD-Laserpitin
Itcmdb Generated
ITX-INGREDIENT-3F1A4DE203EDITX-INGREDIENT-9AB26AEE21BAITX-INGREDIENT-EDB17887E9C5ITX-INGREDIENT-EBE68F828968
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05366
Jx
2.04545
Jy
2.16108
Bic
0.79679
Cic
0.59019
Phi
4.46648
Sic
0.8729
Log D
3.123
Sc 0
25
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.123
Chi 0
18.353
Chi 1
11.7412
Chi 2
11.5007
In Ch I
InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17-/m1/s1
Mol Wt
344.3630000000001
Pmi X
291.677
Cas Id
150135-35-6
Energy
67.98
Sc 3 C
13
Sc 3 P
55
Smiles
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)Oc1([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(OC(\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])=O)[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c3c1[H]
Zagreb
136
Chi 3 C
2.69383
Chi 3 P
9.67412
Chi V 0
14.5299
Chi V 1
8.02084
Chi V 2
6.5981
Kappa 1
19.7531
Kappa 2
7.55264
Kappa 3
3.83999
Mol Log P
2.875400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.452
Chi 3 Ch
0
Dipole X
3.51476
Dipole Y
2.5092
Dipole Z
1.33171
Iac Mean
1.43276
In Ch Ikey
QPLSCFLMIOADPA-AVTSYZAUSA-N
Is Chiral
0
Ob Score
25.5158476325.51584825.516
Suppress
0
Tcm Name
白花前胡; 分叉当归
Admet Bbb
-0.49
Chi V 3 C
1.37065
Chi V 3 P
4.43373
Es Sum D O
23.951
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
5
Hbd Count
1
Iac Total
64.4744
Jurs Rasa
0.74515
Jurs Rncg
0.17818
Jurs Rncs
5.34571
Jurs Rpcg
0.24522
Jurs Rpcs
2.30989
Jurs Rpsa
0.25484
Jurs Sasa
506.616
Jurs Tasa
377.505
Jurs Tpsa
129.111
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
88.8362
Shadow Xz
50.7573
Shadow Yz
42.9223
Shadow Nu
2.30059
Tcm Name2
BAI HUA QIAN HU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/7179.mol2
Reference
2684454
Chi V 3 Ch
0
Dipole Mag
4.51919
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
10.734
Es Sum Ss O
16.749
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.695
Kappa 2 Am
6.31038
Kappa 3 Am
3.09241
Num Hdonors
1
Num Chains
7
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
3.467
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.667
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.552
Es Sum Dss C
-0.667
Es Sum S Ch3
6.761
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.175
Jurs Dpsa 3
55.4222
Jurs Fnsa 1
0.84362
Jurs Fnsa 2
-1.83218
Jurs Fnsa 3
-0.09584
Jurs Fpsa 1
0.15637
Jurs Fpsa 2
0.18521
Jurs Fpsa 3
0.01356
Jurs Pnsa 1
427.396
Jurs Pnsa 2
-928.21
Jurs Pnsa 3
-48.5505
Jurs Ppsa 1
79.2206
Jurs Ppsa 3
6.87176
Jurs Wnsa 1
216.526
Jurs Wnsa 2
-470.246
Jurs Wnsa 3
-24.5965
Jurs Wpsa 1
40.1344
Jurs Wpsa 3
3.48134
Num Pi Bonds
0
Tcm Name En
Whiteflower Hogfennel; Furcate Angelica*
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.153
Es Sum Sss Nh
0
Es Sum Ssss C
-0.982
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
3.123
Admet Ext Ppb
0.489471
Drug Likeness
0.512
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
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
6
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
3.04338
Shadow Xyfrac
0.59743
Shadow Xzfrac
0.68965
Shadow Yzfrac
0.66409
Strain Energy
55.38
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
344.126
Molecular Sasa
525.143
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0123
Shadow Ylength
11.4273
Shadow Zlength
5.65604
Admet Bbb Level
2
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
Molecular Savol
462.559
Molecule Weight
344.39
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.11705
Admet Solubility
-4.446
Canonical Smiles
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
Herb Alias Names
Qianhucoumarin A150135-35-6[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoateHY-N8632AKOS040762262DA-67054CS-0148767G889962-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(E)))-
Minimized Energy
12.6
Molecular Weight
344.130
Molecular Volume
275.77
Molecular Weight
344.358344.36
Molecule Formula
C19H20O6
Num Macro Chains
0
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.088
Admet Ext Hepatotoxic
-1.97839
Admet Unknown Alog P98
0
Molecular Surface Area
351.26
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
0.235
Admet Ext Ppb Applicability#Md
12.9663
Fda Maximum Daily Dose (Fdamdd)
0.1230.305
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4258
Admet Ext Ppb Applicability#Mdpvalue
0.006291
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
13.5437
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000109
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.512