Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Meta-analysis: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36532
- Core Entity Id
- 43799
- Source Entity Count
- 1
- Preferred Name
- Visnadin
- Name En
- Pubchem Id
- 10430347
- Smiles Canonical
- CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
- Molecular Formula
- C21H24O7
- Molecular Weight
- 388.4160
- Inchikey
- GVBNSPFBYXGREE-CXWAGAITSA-N
- Inchi
- InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1
- Isomeric Smiles
- CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5261
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5840
- Polar Surface Area
- 88.1300
- Molecular Volume
- 313.8400
- Alogp
- 3.5410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Visnadin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Visnadin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Visnadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Visnadine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Visnadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
visnadin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
visnadin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
胀果芹; 齿阿米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
齿阿米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI A MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Phlojodicarpus sp; Ferula sp; ZHANG GUO QIN; Anethum sp; CHI A MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Phlojodicarpus; Tooth Ammi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tooth Ammi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
477-32-7
Role
alias
Source
HERB_v2
Preferred
No
Name
477-32-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cardine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cardine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carduben
Role
alias
Source
HERB_v2
Preferred
No
Name
Carduben
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carduben-S
Role
alias
Source
HERB_v2
Preferred
No
Name
Carduben-S
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selva
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selva
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnadin
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnadin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Visnadina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Visnadina
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Visnadine
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnadine (INN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnadine (INN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Visnadinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Visnadinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peucedanocoumarin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Peucedanocoumarin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白花前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9S,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
130464-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762174
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148731
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7778
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8614
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9S,10R)-10-Acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Visnadine胀果芹; 齿阿米齿阿米CHI A MIPhlojodicarpus sp; Ferula sp; ZHANG GUO QIN; Anethum sp; CHI A MISiberian Phlojodicarpus; Tooth AmmiTooth Ammi477-32-7CardineCardubenCarduben-SSelvaVisnadinaVisnadine (INN)VisnadinumPeucedanocoumarin I白花前胡BAI HUA QIAN HUWhiteflower Hogfennel(9S,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbutanoate130464-55-0AKOS040762174CS-0148731FS-7778HY-N8614[(9S,10R)-10-Acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048031HBIN048032HBIN039380
Npass
NPC288372
Tcmid
2253617015
Tcm Id
137121371316118891192723495
Pub Chem
1043034744215112314635133562393
Tcmbank
TCMBANKIN040984TCMBANKIN046265TCMBANKIN057555TCMBANKIN047825
Drug Bank
DB13355
Etcm Ingredient
visnadinPeucedanocoumarin I
Itcmdb Generated
ITX-INGREDIENT-2C28545E7550ITX-INGREDIENT-72580BE5BCBEITX-INGREDIENT-A2C2E00104D9
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.03914
Jx
2.02481
Jy
2.1517
Bic
0.77534
Cic
0.7682
Phi
5.63036
Sic
0.8402
Log D
3.541
Sc 0
28
Sc 1
30
Sc 2
45
Alog P
3.541
Chi 0
20.6375
Chi 1
13.1351
Chi 2
12.9481
In Ch I
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1
Mol Wt
388.4160000000002
Pmi X
230.905239.074
Energy
32.1336.75
Sc 3 C
14
Sc 3 P
59
Smiles
CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)Cc1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c13
Zagreb
150
37 Flag
37
Chi 3 C
3.05326
Chi 3 P
10.0452
Chi V 0
16.6063
Chi V 1
9.27195
Chi V 2
7.55248
C Count
21
Kappa 1
22.68
Kappa 2
9.01333
Kappa 3
4.85492
Mol Log P
3.526100000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
99.727
Chi 3 Ch
0
Dipole X
-1.900112.08174
Dipole Y
2.429562.6119
Dipole Z
-0.580230.62713
Iac Mean
1.43256
In Ch Ikey
GVBNSPFBYXGREE-CXWAGAITSA-N
Is Chiral
0
Tcm Name
胀果芹; 齿阿米齿阿米
Admet Bbb
-0.446
Chi V 3 C
1.51372
Chi V 3 P
4.95664
Es Sum D O
36.173
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
7
Hbd Count
0
Iac Total
74.4936
Jurs Rasa
0.76420.7697
Jurs Rncg
0.14215
Jurs Rncs
1.34033
Jurs Rpcg
0.19626
Jurs Rpcs
1.75391.84871
Jurs Rpsa
0.230290.23579
Jurs Sasa
559.725564.82
Jurs Tasa
427.743434.747
Jurs Tpsa
130.073131.982
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
98.517299.5988
Shadow Xz
56.054157.0825
Shadow Yz
42.304943.9507
Shadow Nu
2.123522.26542
Tcm Name2
CHI A MIPhlojodicarpus sp; Ferula sp; ZHANG GUO QIN; Anethum sp; CHI A MI
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8906.mol2/TCM_database/2007_3d_all/22552.mol2/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/visnadin.mol2
Reference
4, 658
Chi V 3 Ch
0
Dipole Mag
3.251633.29025
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
0
Es Sum Ss O
22.787
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5418
Kappa 2 Am
7.67458
Kappa 3 Am
4.00677
Num Hdonors
0
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
3
Es Count T N
0
Es Sum Aa Ch
3.478
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.683
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.926
Es Sum Dss C
-1.5
Es Sum S Ch3
8.437
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.266-265.328
Jurs Dpsa 3
54.309154.3667
Jurs Fnsa 1
0.73160.73487
Jurs Fnsa 2
-1.73375-1.74151
Jurs Fnsa 3
-0.08025-0.08071
Jurs Fpsa 1
0.265120.26839
Jurs Fpsa 2
0.392360.39721
Jurs Fpsa 3
0.015540.01678
Jurs Pnsa 1
409.495415.074
Jurs Pnsa 2
-970.417-983.638
Jurs Pnsa 3
-44.916-45.5842
Jurs Ppsa 1
149.746150.229
Jurs Ppsa 3
8.782559.39315
Jurs Wnsa 1
229.205234.442
Jurs Wnsa 2
-543.167-555.579
Jurs Wnsa 3
-25.1406-25.7469
Jurs Wpsa 1
84.087184.5797
Jurs Wpsa 3
4.960565.25758
Num Pi Bonds
0
Tcm Name En
Siberian Phlojodicarpus; Tooth Ammi Tooth Ammi
Admet Psa 2 D
87.622
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.61
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.209
Es Sum Sss Nh
0
Es Sum Ssss C
-0.974
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.541
Admet Ext Ppb
0.308046
Drug Likeness
0.584
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
2
Es Count Dss C
3
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
7
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
3.508713.53956
Shadow Xyfrac
0.668860.70523
Shadow Xzfrac
0.565160.59172
Shadow Yzfrac
0.603290.71275
Strain Energy
28.1328.88
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
388.152
Molecular Sasa
581.372
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.512614.7831
Shadow Ylength
10.26069.44956
Shadow Zlength
6.525526.83418
Admet Bbb Level
2
Isomeric Smiles
CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
Molecular Savol
509.545
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.1152
Admet Solubility
-4.907
Canonical Smiles
CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
Herb Alias Names
VisnadineCardubenSelvaCardineVisnadinaVisnadinumCarduben-S477-32-7Visnadine (INN)
Minimized Energy
47.87
Molecular Weight
388.150
Molecular Volume
313.84318.64
Molecular Weight
388.4 g/mol388.411
Num Macro Chains
0
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.742
Admet Ext Hepatotoxic
-3.43269
Admet Unknown Alog P98
0
Molecular Surface Area
399.3
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
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.208
Admet Ext Ppb Applicability#Md
13.5924
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1256
Admet Ext Ppb Applicability#Mdpvalue
0.000606
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
13.0208
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000191.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000022e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.584