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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28009
- Core Entity Id
- 34318
- Source Entity Count
- 1
- Preferred Name
- Notopterol
- Name En
- Pubchem Id
- 5320227
- Smiles Canonical
- CC(C)=C[C@@H](C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- BKIACVAZUKISOR-MKMNVTDBSA-N
- Inchi
- InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+
- Isomeric Smiles
- CC(=CC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C
- Cas Id
- Ob Score
- 8.7088
- Mol Logp
- 4.5815
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5180
- Polar Surface Area
- 48.6700
- Molecular Volume
- 296.3500
- Alogp
- 5.7300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Notopterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Notopterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Notopterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Notopterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
notopterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
宽叶羌活 Notopterygium forbesii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhizoma et Radix Notopterygii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)furo(3,2-g)chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-{[(2E)-5-HYDROXY-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}FURO[3,2-G]CHROMEN-7-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-024741
Role
alias
Source
TCMBank
Preferred
No
Name
5[(2E)-5-hydroxy-3,7-dimethyl-2,6-octadienyloxy]psoralen
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
88206-46-6
Role
alias
Source
HERB_v2
Preferred
No
Name
88206-46-6
Role
alias
Source
TCMBank
Preferred
No
Name
88206-46-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZ7R
Role
alias
Source
TCMBank
Preferred
No
Name
AK119818
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010745
Role
alias
Source
TCMBank
Preferred
No
Name
AX8245234
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50375219
Role
alias
Source
TCMBank
Preferred
No
Name
BG01067911
Role
alias
Source
TCMBank
Preferred
No
Name
C17499
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81136
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81136
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81136
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL258939
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL258939
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL258939
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318526
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318526
Role
alias
Source
HERB_v2
Preferred
No
Name
KB-209244
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD23701669
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD23701669
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD23701669
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-027-836-284
Role
alias
Source
TCMBank
Preferred
No
Name
Notopterol
Role
alias
Source
TCMBank
Preferred
No
Name
ST24035054
Role
alias
Source
TCMBank
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.
羌活宽叶羌活 Notopterygium forbesiiRhizoma et Radix Notopterygii(E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one4-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)furo(3,2-g)chromen-7-one4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one4-{[(2E)-5-HYDROXY-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}FURO[3,2-G]CHROMEN-7-ONE4CH-0247415[(2E)-5-hydroxy-3,7-dimethyl-2,6-octadienyloxy]psoralen7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-88206-46-6AC1NSZ7RAK119818AKOS016010745AX8245234BDBM50375219BG01067911C17499CHEBI:81136CHEMBL258939DTXSID101318526KB-209244MFCD23701669MolPort-027-836-284ST240350541.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
HBIN037453
Npass
NPC269495
Tcmid
15834
Tcmsp
MOL011974
Sym Map
SMIT00835
Tcm Id
133621336320445
Pub Chem
5320227
Tcmbank
TCMBANKIN044577
Etcm Ingredient
Notopterol
Itcmdb Generated
ITX-INGREDIENT-EF68AE3D50CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.36371
Jx
1.72814
Jy
1.80221
Bic
0.83765
Cic
0.33672
Phi
5.54587
Sic
0.92836
Log D
5.73
Sc 0
26
Sc 1
28
Sc 2
39
Type
Blood ingredients,Other ingredients
Alog P
5.73
Chi 0
18.6814
Chi 1
12.4355
Chi 2
11.6031
In Ch I
InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+
Mol Wt
354.4020000000001
Pmi X
252.871
Energy
56.18
Sc 3 C
9
Sc 3 P
49
Smiles
c12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[C@]([H])(C([H])([H])[H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
134
37 Flag
37
Chi 3 C
2.01585
Chi 3 P
8.63956
Chi V 0
15.666
Chi V 1
8.81312
Chi V 2
6.99125
C Count
22
Kappa 1
20.727
Kappa 2
9.46745
Kappa 3
5.5177
Mol Log P
4.581500000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.397
Chi 3 Ch
0
Dipole X
11.4047
Dipole Y
0.68621
Dipole Z
0.40657
Iac Mean
1.32092
In Ch Ikey
BKIACVAZUKISOR-MKMNVTDBSA-N
Is Chiral
0
Ob Score
8.7088337498.7088348.709
Suppress
0
Tcm Name
羌活
Admet Bbb
0.862
Chi V 3 C
1.08983
Chi V 3 P
4.22997
Es Sum D O
11.499
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
66.0462
Jurs Rasa
0.80628
Jurs Rncg
0.18935
Jurs Rncs
2.19121
Jurs Rpcg
0.37038
Jurs Rpcs
3.57827
Jurs Rpsa
0.19371
Jurs Sasa
591.92
Jurs Tasa
477.256
Jurs Tpsa
114.664
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
103.005
Shadow Xz
55.9955
Shadow Yz
36.3997
Shadow Nu
3.25937
Tcm Name2
宽叶羌活 Notopterygium forbesii
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)/羌活/宽叶羌活 Notopterygium forbesii/structure/notopterol.mol2
Chi V 3 Ch
0
Dipole Mag
11.4325
Es Sum Aa N
0
Es Sum Aa O
5.459
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
11.329
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3637
Kappa 2 Am
7.85202
Kappa 3 Am
4.41287
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
5.194
Es Sum Aa Nh
0
Es Sum Aaa C
1.509
Es Sum Aas C
1.909
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.512
Es Sum Dss C
2.226
Es Sum S Ch3
8.572
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-275.521
Jurs Dpsa 3
53.6589
Jurs Fnsa 1
0.73273
Jurs Fnsa 2
-1.31787
Jurs Fnsa 3
-0.07638
Jurs Fpsa 1
0.26726
Jurs Fpsa 2
0.20958
Jurs Fpsa 3
0.01427
Jurs Pnsa 1
433.72
Jurs Pnsa 2
-780.068
Jurs Pnsa 3
-45.2071
Jurs Ppsa 1
158.2
Jurs Ppsa 3
8.4518
Jurs Wnsa 1
256.728
Jurs Wnsa 2
-461.738
Jurs Wnsa 3
-26.759
Jurs Wpsa 1
93.6415
Jurs Wpsa 3
5.00279
Num Pi Bonds
0
Tcm Name En
Rhizoma et Radix Notopterygii
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
47.715
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.45
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.503
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
5.73
Admet Ext Ppb
0.692778
Drug Likeness
0.518
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
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
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
15
Organic Count
26
Rad Of Gyration
4.33536
Shadow Xyfrac
0.56889
Shadow Xzfrac
0.66682
Shadow Yzfrac
0.65524
Strain Energy
26.53
Es Count Ss Ch2
2
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
352.167
Molecular Sasa
588.427
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5439
Shadow Ylength
10.9443
Shadow Zlength
5.0758
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
CC(=CC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C
Molecular Savol
516.352
Molecule Weight
352.46
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.86038
Admet Solubility
-6.632
Canonical Smiles
CC(=CC(CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)O)C
Herb Alias Names
88206-46-6(E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-oneCHEMBL258939CHEBI:811367H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-4-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)furo(3,2-g)chromen-7-oneMFCD23701669DTXSID101318526
Minimized Energy
29.65
Molecular Weight
354.150
Molecular Volume
296.35
Molecular Weight
352.424
Molecule Formula
C21H22O5
Num Macro Chains
0
Molecular Formula
C21H22O5
Molecular Formula
C22H24O4
Molecular Formula
C21H22O5
Num Rotatable Bonds
6
Num Aromatic Bonds
10
Num Aromatic Rings
2
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
6
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.561
Admet Ext Hepatotoxic
-2.49361
Admet Unknown Alog P98
0
Molecular Surface Area
379.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
14.4531
Fda Maximum Daily Dose (Fdamdd)
0.187
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9164
Admet Ext Ppb Applicability#Mdpvalue
1.2e-05
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
13.8366
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.518