Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16721
- Core Entity Id
- 21756
- Source Entity Count
- 1
- Preferred Name
- Denudatin,a
- Name En
- Pubchem Id
- 13336517
- Smiles Canonical
- C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C
- Molecular Formula
- C20H20O5
- Molecular Weight
- 340.3750
- Inchikey
- GGRIWHJBFXFKGS-OITMNORJSA-N
- Inchi
- InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC4=C(C=C3)OCO4
- Cas Id
- 87402-87-7
- Ob Score
- 6.9325
- Mol Logp
- 3.4770
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7860
- Polar Surface Area
- 53.9900
- Molecular Volume
- 274.7400
- Alogp
- 2.9310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Denudatin,A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Denudatin,a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Denudatin,a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
denudatin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
denudatin,a
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
辛夷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Flos Magnoliae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-3a-methoxy-3- methyl-5-(2-propenyl)-6(2H)-benzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-3a-methoxy-3- methyl-5-(2-propenyl)-6(2H)-benzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
87402-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
87402-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL606463
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL606463
Role
alias
Source
HERB_v2
Preferred
No
Name
denudatin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
denudatin A
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
Aliases
Additional names normalized into the restored final schema.
denudatin A辛夷Flos Magnoliae(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-3a-methoxy-3- methyl-5-(2-propenyl)-6(2H)-benzofuranone(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one87402-87-7CHEMBL6064631.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.
Cas
87402-87-7
Herb
HBIN023338HBIN023337
Npass
NPC166184
Tcmsp
MOL000309
Sym Map
SMIT02934
Tcm Id
5017
Pub Chem
13336517
Tcmbank
TCMBANKIN046079TCMBANKIN060326
Etcm Ingredient
denudatin,a
Itcmdb Generated
ITX-INGREDIENT-11E6A77440DBITX-INGREDIENT-4C489112A41E
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16385
Jx
1.67236
Jy
1.75572
Bic
0.81178
Cic
0.47999
Phi
3.96466
Sic
0.89663
Log D
2.931
Sc 0
25
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
2.931
Chi 0
17.6041
Chi 1
12.0857
Chi 2
10.9619
In Ch I
InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20-/m1/s1
Mol Wt
340.3750000000001
Pmi X
128.714
Cas Id
87402-87-7
Energy
59.6
Sc 3 C
12
Sc 3 P
62
Smiles
c12c(OC([H])([H])O1)c([H])c([H])c([C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]4(OC([H])([H])[H])C(=C([H])C(=O)C(C([H])([H])C([H])=C([H])[H])=C4[H])O3)c2[H]
Zagreb
140
37 Flag
37
Chi 3 C
1.87383
Chi 3 P
10.2755
Chi V 0
14.2814
Chi V 1
8.29274
Chi V 2
6.47227
C Count
20
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
3.02185
Mol Log P
3.477000000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
93.851
Chi 3 Ch
0
Dipole X
3.25883
Dipole Y
-1.98223
Dipole Z
-0.69696
Iac Mean
1.39214
In Ch Ikey
GGRIWHJBFXFKGS-OITMNORJSA-N
Is Chiral
0
Ob Score
6.9325498326.933
Suppress
0
Tcm Name
辛夷
Admet Bbb
-0.087
Chi V 3 C
0.93792
Chi V 3 P
5.16413
Es Sum D O
12.323
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
5
Hbd Count
0
Iac Total
62.6466
Jurs Rasa
0.77655
Jurs Rncg
0.17994
Jurs Rncs
2.12088
Jurs Rpcg
0.19013
Jurs Rpcs
1.19401
Jurs Rpsa
0.22344
Jurs Sasa
528.428
Jurs Tasa
410.353
Jurs Tpsa
118.075
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
90.1869
Shadow Xz
58.9725
Shadow Yz
34.9753
Shadow Nu
2.54782
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/denudatin A.mol2
Chi V 3 Ch
0
Dipole Mag
3.87749
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
22.875
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4201
Kappa 2 Am
6.03627
Kappa 3 Am
2.43075
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.778
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.41
Es Sum Aas N
0
Es Sum D Ch2
3.726
Es Sum Dds N
0
Es Sum Ds Ch
5.164
Es Sum Dss C
1.186
Es Sum S Ch3
3.713
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-181.113
Jurs Dpsa 3
65.0115
Jurs Fnsa 1
0.67136
Jurs Fnsa 2
-1.36873
Jurs Fnsa 3
-0.09666
Jurs Fpsa 1
0.32863
Jurs Fpsa 2
0.31773
Jurs Fpsa 3
0.02637
Jurs Pnsa 1
354.771
Jurs Pnsa 2
-723.273
Jurs Pnsa 3
-51.0763
Jurs Ppsa 1
173.657
Jurs Ppsa 3
13.9352
Jurs Wnsa 1
187.471
Jurs Wnsa 2
-382.198
Jurs Wnsa 3
-26.9902
Jurs Wpsa 1
91.7654
Jurs Wpsa 3
7.36374
Num Pi Bonds
0
Tcm Name En
Flos Magnoliae
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
53.021
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
0.74
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.26
Es Sum Sss Nh
0
Es Sum Ssss C
-0.743
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.931
Admet Ext Ppb
-0.388569
Drug Likeness
0.786
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
4.21475
Shadow Xyfrac
0.67995
Shadow Xzfrac
0.5606
Shadow Yzfrac
0.67184
Strain Energy
28.63
Es Count Ss Ch2
2
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
340.131
Molecular Sasa
527.312
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3712
Shadow Ylength
8.10185
Shadow Zlength
6.42556
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC4=C(C=C3)OCO4
Molecular Savol
463.829
Molecule Weight
340.4
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.413088
Admet Solubility
-4.539
Canonical Smiles
CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC4=C(C=C3)OCO4
Herb Alias Names
denudatin A(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-oneCHEMBL60646387402-87-7(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-3a-methoxy-3- methyl-5-(2-propenyl)-6(2H)-benzofuranone(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-6(2H)-benzofuranone
Minimized Energy
30.97
Molecular Weight
340.130
Molecular Volume
274.74
Molecular Weight
340.37
Num Macro Chains
0
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.045
Admet Ext Hepatotoxic
-3.84078
Admet Unknown Alog P98
0
Molecular Surface Area
333.75
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
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
12.4539
Fda Maximum Daily Dose (Fdamdd)
0.857
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.2702
Admet Ext Ppb Applicability#Mdpvalue
0.030439
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
14.2042
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.786