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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27309
- Core Entity Id
- 33538
- Source Entity Count
- 1
- Preferred Name
- Neobyakangelico l
- Name En
- Pubchem Id
- 616064
- Smiles Canonical
- C=C(C)[C@@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12
- Molecular Formula
- C17H16O6
- Molecular Weight
- 316.3090
- Inchikey
- UBAMGTKSOKGECF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3
- Isomeric Smiles
- CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
- Cas Id
- 35214-82-5
- Ob Score
- 36.1818
- Mol Logp
- 2.8636
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5760
- Polar Surface Area
- 78.1300
- Molecular Volume
- 252.1000
- Alogp
- 2.7230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neobyakangelico L
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neobyakangelico l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neobyakangelico l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neobyakangelico l
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neobyakangelicol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
35214-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
35214-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-2-hydroxy-3-methyl-3-butenyl]oxy]-4-methoxy- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-2-hydroxy-3-methyl-3-butenyl]oxy]-4-methoxy- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2-hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2-hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-[[(2R)-2-hydroxy-3-methyl-3-buten-1-yl]oxy]-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-[[(2R)-2-hydroxy-3-methyl-3-buten-1-yl]oxy]-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80942
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80942
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1699927
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1699927
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2268M18
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2268M18
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472933
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472933
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neobyakangelicol
Role
alias
Source
HERB_v2
Preferred
No
Name
Neobyakangelicol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UBAMGTKSOKGECF-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UBAMGTKSOKGECF-UHFFFAOYSA-N
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
Name
55806-41-2
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2- hydroxy-3-methyl-3-butenyl)oxy]-4- methoxy-,(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
9-(2-Hydroxy-3-methyl-3-butenyloxy)-4-methoxyfuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-[(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)OXY]-4-METHOXYFURO[3,2-G]CHROMEN-7-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
9-[(2-Hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one #
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LDCJO
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948617
Role
alias
Source
TCMBank
Preferred
No
Name
BG01028344
Role
alias
Source
TCMBank
Preferred
No
Name
C17126
Role
alias
Source
TCMBank
Preferred
No
Name
Neobyakangelicin
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397042
Role
alias
Source
TCMBank
Preferred
No
Name
W1295
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
neobyakangelicol白芷Angelica dahurica35214-82-57H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-2-hydroxy-3-methyl-3-butenyl]oxy]-4-methoxy- (9CI)7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2-hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-, (-)-9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one9-[[(2R)-2-hydroxy-3-methyl-3-buten-1-yl]oxy]-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-oneCHEBI:80942CHEMBL1699927HMS2268M18MLS002472933UBAMGTKSOKGECF-UHFFFAOYSA-N1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing55806-41-27H-Furo[3,2-g][1]benzopyran-7-one,9-[(2- hydroxy-3-methyl-3-butenyl)oxy]-4- methoxy-,(-)-9-(2-Hydroxy-3-methyl-3-butenyloxy)-4-methoxyfuro[3,2-g]chromen-7-one9-[(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)OXY]-4-METHOXYFURO[3,2-G]CHROMEN-7-ONE9-[(2-Hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one #AC1LDCJOAKOS032948617BG01028344C17126NeobyakangelicinSMR001397042W1295
Cross References
Trusted external identifiers retained for this final record.
Cas
35214-82-5
Herb
HBIN036568
Npass
NPC107244
Tcmid
15340
Tcmsp
MOL005789
Sym Map
SMIT00997
Tcm Id
23832124624908
Pub Chem
616064
Tcmbank
TCMBANKIN005111TCMBANKIN016573
Etcm Ingredient
neobyakangelico l
Itcmdb Generated
ITX-INGREDIENT-BEFF31C14C9CITX-INGREDIENT-ED11C72FE6A8
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08877
Jx
2.03934
Jy
2.17497
Bic
0.81055
Cic
0.43478
Phi
4.14461
Sic
0.90388
Log D
2.723
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
2.723
Chi 0
16.5601
Chi 1
11.0241
Chi 2
10.0391
In Ch I
InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3
Mol Wt
316.309
Pmi X
221.53
Cas Id
35214-82-5
Energy
56.05
Sc 3 C
9
Sc 3 P
50
Smiles
c12c(oc([H])c1[H])c(OC([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])[H]
Zagreb
122
37 Flag
37
Chi 3 C
1.6742
Chi 3 P
8.60672
Chi V 0
12.7894
Chi V 1
6.99873
Chi V 2
5.19615
C Count
17
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.51999
Mol Log P
2.863600000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.798
Chi 3 Ch
0
Dipole X
-8.05065
Dipole Y
1.18922
Dipole Z
1.25619
Iac Mean
1.46497
In Ch Ikey
UBAMGTKSOKGECF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.1817859536.182
Suppress
0
Tcm Name
白芷
Admet Bbb
-0.538
Chi V 3 C
0.69198
Chi V 3 P
3.5588
Es Sum D O
11.598
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
5
Hbd Count
1
Iac Total
57.134
Jurs Rasa
0.71876
Jurs Rncg
0.17746
Jurs Rncs
6.9975
Jurs Rpcg
0.25506
Jurs Rpcs
2.52584
Jurs Rpsa
0.28123
Jurs Sasa
500.012
Jurs Tasa
359.391
Jurs Tpsa
140.621
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
89.3798
Shadow Xz
45.6891
Shadow Yz
33.2805
Shadow Nu
3.48557
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/neobyakangelicol.mol2
Chi V 3 Ch
0
Dipole Mag
8.23439
Es Sum Aa N
0
Es Sum Aa O
5.461
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.865
Es Sum Ss O
16.373
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6383
Kappa 2 Am
6.09567
Kappa 3 Am
2.72908
Num Hdonors
1
Num Chains
5
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
3.229
Es Sum Aa Nh
0
Es Sum Aaa C
1.075
Es Sum Aas C
1.574
Es Sum Aas N
0
Es Sum D Ch2
3.676
Es Sum Dds N
0
Es Sum Ds Ch
2.914
Es Sum Dss C
0.051
Es Sum S Ch3
3.222
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-83.6207
Jurs Dpsa 3
64.0929
Jurs Fnsa 1
0.58361
Jurs Fnsa 2
-1.27048
Jurs Fnsa 3
-0.10067
Jurs Fpsa 1
0.41638
Jurs Fpsa 2
0.47429
Jurs Fpsa 3
0.02752
Jurs Pnsa 1
291.816
Jurs Pnsa 2
-635.251
Jurs Pnsa 3
-50.3314
Jurs Ppsa 1
208.196
Jurs Ppsa 3
13.7615
Jurs Wnsa 1
145.912
Jurs Wnsa 2
-317.633
Jurs Wnsa 3
-25.1663
Jurs Wpsa 1
104.1
Jurs Wpsa 3
6.88093
Num Pi Bonds
0
Tcm Name En
Angelica dahurica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
77.46
Es Count Aa N
0
Es Count Aa O
1
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
-0.037
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.841
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.723
Admet Ext Ppb
-2.31143
Drug Likeness
0.576
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
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
16
Num Ring Bonds
15
Organic Count
23
Rad Of Gyration
3.07382
Shadow Xyfrac
0.55208
Shadow Xzfrac
0.73157
Shadow Yzfrac
0.71652
Strain Energy
26.97
Es Count Ss Ch2
1
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
316.095
Molecular Sasa
503.882
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7541
Shadow Ylength
10.9728
Shadow Zlength
4.23292
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
Molecular Savol
446.587
Molecule Weight
316.33
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.8575
Admet Solubility
-3.876
Canonical Smiles
CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
Herb Alias Names
Neobyakangelicol35214-82-5CHEBI:809429-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2-hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-, (-)-7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-2-hydroxy-3-methyl-3-butenyl]oxy]-4-methoxy- (9CI)9-[[(2R)-2-hydroxy-3-methyl-3-buten-1-yl]oxy]-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-oneMLS002472933CHEMBL1699927UBAMGTKSOKGECF-UHFFFAOYSA-NHMS2268M18
Minimized Energy
29.08
Molecular Weight
316.090
Molecular Volume
252.1
Molecular Weight
316.305
Molecule Formula
C17H16O6
Num Macro Chains
0
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
5
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
113.823
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.72
Admet Ext Hepatotoxic
-1.79823
Admet Unknown Alog P98
0
Molecular Surface Area
316.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
78.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.225
Admet Ext Ppb Applicability#Md
14.8804
Fda Maximum Daily Dose (Fdamdd)
0.882
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.4436
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.246
Admet Ext Hepatotoxic Applicability#Md
14.0735
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.576