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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14928
- Core Entity Id
- 19757
- Source Entity Count
- 1
- Preferred Name
- Cnidilin
- Name En
- Pubchem Id
- 821449
- Smiles Canonical
- COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- NNDOCYLWULORAM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3
- Isomeric Smiles
- CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C
- Cas Id
- 14348-22-2
- Ob Score
- 32.6870
- Mol Logp
- 3.8928
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5400
- Polar Surface Area
- 57.9000
- Molecular Volume
- 233.5800
- Alogp
- 3.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cnidilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cnidilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cnidilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cnidilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cnidilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14348-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
14348-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(Isopentenyloxy)-8-methoxypsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(Isopentenyloxy)-8-methoxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methoxy-4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methoxy-4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-methoxy-4-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81139
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81139
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1934194
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1934194
Role
alias
Source
itcmdb_public
Preferred
No
Name
GGS6U48RG7
Role
alias
Source
itcmdb_public
Preferred
No
Name
GGS6U48RG7
Role
alias
Source
HERB_v2
Preferred
No
Name
Isophellopterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isophellopterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Knidilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Knidilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
cnidilin
Role
alias
Source
TCMBank
Preferred
No
Name
杭白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HANG BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14348-22-25-(Isopentenyloxy)-8-methoxypsoralen9-Methoxy-4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one9-methoxy-4-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-oneCHEBI:81139CHEMBL1934194GGS6U48RG7IsophellopterinKnidilin杭白芷HANG BAI ZHITaiwan Angelica
Cross References
Trusted external identifiers retained for this final record.
Cas
14348-22-2
Herb
HBIN021168
Npass
NPC67450
Tcmid
3856
Tcmsp
MOL001956
Sym Map
SMIT04289SMIT14721
Tcm Id
125971259814499147231980121069
Pub Chem
821449
Tcmbank
TCMBANKIN048265TCMBANKIN051841
Etcm Ingredient
Cnidilin
Itcmdb Generated
ITX-INGREDIENT-5510778184F4ITX-INGREDIENT-616B4704A480
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00488
Jx
2.09081
Jy
2.21986
Bic
0.80097
Cic
0.45454
Phi
3.93604
Sic
0.89807
Log D
3.636
Sc 0
22
Sc 1
24
Sc 2
34
Alog P
3.636
Chi 0
15.6899
Chi 1
10.6134
Chi 2
9.56525
In Ch I
InChI=1S/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3
Mol Wt
300.31
Pmi X
223.712
Cas Id
14348-22-2
Energy
59.77
Sc 3 C
8
Sc 3 P
47
Smiles
c12c(C([H])=C([H])C(=O)O1)c(OC([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c3c(oc([H])c3[H])c2OC([H])([H])[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.51341
Chi 3 P
7.83224
Chi V 0
12.6351
Chi V 1
6.88698
Chi V 2
5.11548
C Count
17
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
3.892800000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.509
Chi 3 Ch
0
Dipole X
2.5487
Dipole Y
1.66902
Dipole Z
-0.00078
Iac Mean
1.42959
In Ch Ikey
NNDOCYLWULORAM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.68732.6873715832.687372
Suppress
1
Tcm Name
白芷
Admet Bbb
0.073
Chi V 3 C
0.68524
Chi V 3 P
3.32367
Es Sum D O
11.537
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
5
Hbd Count
0
Iac Total
54.3247
Jurs Rasa
0.77063
Jurs Rncg
0.1883
Jurs Rncs
3.02641
Jurs Rpcg
0.28216
Jurs Rpcs
2.65781
Jurs Rpsa
0.22936
Jurs Sasa
484.849
Jurs Tasa
373.641
Jurs Tpsa
111.208
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
87.2728
Shadow Xz
41.9299
Shadow Yz
31.165
Shadow Nu
4.33669
Tcm Name2
HANG BAI ZHI
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/cnidilin.mol2
Reference
2, 3797, 4156
Chi V 3 Ch
0
Dipole Mag
3.04656
Es Sum Aa N
0
Es Sum Aa O
5.473
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.538
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7158
Kappa 2 Am
5.88433
Kappa 3 Am
2.64874
Num Hdonors
0
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
3.359
Es Sum Aa Nh
0
Es Sum Aaa C
1.275
Es Sum Aas C
2
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.01
Es Sum Dss C
0.708
Es Sum S Ch3
5.511
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-98.4075
Jurs Dpsa 3
50.2601
Jurs Fnsa 1
0.60148
Jurs Fnsa 2
-1.09884
Jurs Fnsa 3
-0.07829
Jurs Fpsa 1
0.39851
Jurs Fpsa 2
0.41036
Jurs Fpsa 3
0.02537
Jurs Pnsa 1
291.628
Jurs Pnsa 2
-532.77
Jurs Pnsa 3
-37.9547
Jurs Ppsa 1
193.221
Jurs Ppsa 3
12.3054
Jurs Wnsa 1
141.396
Jurs Wnsa 2
-258.313
Jurs Wnsa 3
-18.4023
Jurs Wpsa 1
93.6831
Jurs Wpsa 3
5.96625
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
56.645
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.419
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.636
Admet Ext Ppb
-2.6158
Drug Likeness
0.54
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
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
3
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
16
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
3.19236
Shadow Xyfrac
0.52489
Shadow Xzfrac
0.83483
Shadow Yzfrac
0.81286
Strain Energy
32.4
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
300.1
Molecular Sasa
499.622
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7585
Shadow Ylength
11.2659
Shadow Zlength
3.40315
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C
Molecular Savol
442.326
Molecule Weight
300.33
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.2165
Admet Solubility
-4.976
Canonical Smiles
CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C
Herb Alias Names
14348-22-2IsophellopterinKnidilin9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-oneGGS6U48RG7CHEMBL1934194CHEBI:811395-(Isopentenyloxy)-8-methoxypsoralen9-Methoxy-4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Minimized Energy
27.37
Molecular Weight
300.100
Molecular Volume
233.58
Molecular Weight
300.306
Molecule Formula
C17H16O5
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4289.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
78.3214
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.342
Admet Ext Hepatotoxic
-1.89739
Admet Unknown Alog P98
0
Molecular Surface Area
308.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
12.6203
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.9359
Admet Ext Ppb Applicability#Mdpvalue
0.018877
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
12.552
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.540