ITCMDBv1
IngredientID 16719

Denudanolide d

C22H26O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 10Links: 11
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16719
Core Entity Id
21753
Source Entity Count
1
Preferred Name
Denudanolide d
Name En
Pubchem Id
10573162
Smiles Canonical
C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C
Molecular Formula
C22H26O7
Molecular Weight
402.4430
Inchikey
JWNHURXHTXBLMC-LTALHYLXSA-N
Inchi
InChI=1S/C22H26O7/c1-7-8-13-11-22(28-6)12(2)17(18(19(13)23)21(24)29-22)14-9-15(25-3)20(27-5)16(10-14)26-4/h7,9-12,17-18H,1,8H2,2-6H3/t12-,17+,18-,22-/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC
Cas Id
Ob Score
51.2755
Mol Logp
3.0330
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
7
Drug Likeness
0.3940
Polar Surface Area
63.2200
Molecular Volume
337.5100
Alogp
3.8820

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Denudanolide D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Denudanolide D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Denudanolide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Denudanolide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
denudanolide D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
denudanolide d
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
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.

辛夷Flos Magnoliae1.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
HBIN023335
Tcmsp
MOL012126
Sym Map
SMIT12926
Pub Chem
10573162
Tcmbank
TCMBANKIN036942
Etcm Ingredient
denudanolide d
Itcmdb Generated
ITX-INGREDIENT-8C5C53A0BC2B

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.09936
Jx
2.13458
Jy
2.24787
Bic
0.78113
Cic
0.75861
Phi
6.21501
Sic
0.84384
Log D
3.882
Sc 0
29
Sc 1
31
Sc 2
46
Type
Other ingredients
Alog P
3.882
Chi 0
21.3446
Chi 1
13.8661
Chi 2
12.0929
In Ch I
InChI=1S/C22H26O7/c1-7-8-13-11-22(28-6)12(2)17(18(19(13)23)21(24)29-22)14-9-15(25-3)20(27-5)16(10-14)26-4/h7,9-12,17-18H,1,8H2,2-6H3/t12-,17+,18-,22-/m1/s1
Mol Wt
402.4430000000002
Pmi X
267.694
Energy
170.18
Sc 3 C
14
Sc 3 P
68
Smiles
c1([C@]2([H])[C@@]([H])(C([H])([H])[H])[C@]3(OC([H])([H])[H])OC(=O)[C@@]2([H])C(=C([H])[H])C(C([H])([H])C([H])=C([H])[H])=C3[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H]
Zagreb
154
37 Flag
37
Chi 3 C
2.22958
Chi 3 P
11.2428
Chi V 0
17.6123
Chi V 1
9.46623
Chi V 2
7.28504
C Count
23
Kappa 1
23.6587
Kappa 2
9.6465
Kappa 3
4.09342
Mol Log P
3.033000000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
110.219
Chi 3 Ch
0
Dipole X
-1.07804
Dipole Y
4.25092
Dipole Z
-2.19527
Iac Mean
1.37398
In Ch Ikey
JWNHURXHTXBLMC-LTALHYLXSA-N
Is Chiral
0
Ob Score
51.27551151.2755113451.276
Suppress
0
Tcm Name
辛夷
Admet Bbb
0.066
Chi V 3 C
1.09587
Chi V 3 P
5.96504
Es Sum D O
13.051
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
6
Hbd Count
0
Iac Total
78.3171
Jurs Rasa
0.80451
Jurs Rncg
0.14142
Jurs Rncs
2.18209
Jurs Rpcg
0.24781
Jurs Rpcs
0.95764
Jurs Rpsa
0.19548
Jurs Sasa
563.498
Jurs Tasa
453.345
Jurs Tpsa
110.153
Num Atoms
29
Num Bonds
31
Num Rings
4
Shadow Xy
93.9047
Shadow Xz
64.0131
Shadow Yz
54.4921
Shadow Nu
1.87323
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/denudanolide D.mol2
Chi V 3 Ch
0
Dipole Mag
4.90425
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
28.059
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.6149
Kappa 2 Am
8.3385
Kappa 3 Am
3.40976
Num Hdonors
0
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
2
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.75
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.417
Es Sum Aas N
0
Es Sum D Ch2
8.061
Es Sum Dds N
0
Es Sum Ds Ch
3.659
Es Sum Dss C
1.264
Es Sum S Ch3
8.249
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-20.0641
Jurs Dpsa 3
57.8006
Jurs Fnsa 1
0.5178
Jurs Fnsa 2
-1.27777
Jurs Fnsa 3
-0.07894
Jurs Fpsa 1
0.48219
Jurs Fpsa 2
0.52901
Jurs Fpsa 3
0.02363
Jurs Pnsa 1
291.781
Jurs Pnsa 2
-720.021
Jurs Pnsa 3
-44.4815
Jurs Ppsa 1
271.717
Jurs Ppsa 3
13.3191
Jurs Wnsa 1
164.418
Jurs Wnsa 2
-405.73
Jurs Wnsa 3
-25.0653
Jurs Wpsa 1
153.112
Jurs Wpsa 3
7.50529
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
61.951
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.575
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.989
Es Sum Sss Nh
0
Es Sum Ssss C
-1.185
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.882
Admet Ext Ppb
1.10657
Drug Likeness
0.394
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
2
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
28
Num Ring Bonds
16
Organic Count
29
Rad Of Gyration
2.80614
Shadow Xyfrac
0.63461
Shadow Xzfrac
0.58653
Shadow Yzfrac
0.68984
Strain Energy
52.33
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
400.189
Molecular Sasa
616.504
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2982
Shadow Ylength
10.3489
Shadow Zlength
7.6329
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC
Molecular Savol
536.956
Molecule Weight
400.51
Num Atom Classes
25
Num Bridge Bonds
10
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.53323
Admet Solubility
-5.133
Canonical Smiles
CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC
Minimized Energy
117.85
Molecular Weight
402.170
Molecular Volume
337.51
Molecular Weight
400.465
Num Macro Chains
0
Molecular Formula
C22H26O7
Molecular Formula
C23H28O6
Molecular Formula
C22H26O7
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
2
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-5.197
Admet Ext Hepatotoxic
-4.47236
Admet Unknown Alog P98
0
Molecular Surface Area
429.9
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
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.119
Admet Ext Ppb Applicability#Md
12.6151
Fda Maximum Daily Dose (Fdamdd)
0.436
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4997
Admet Ext Ppb Applicability#Mdpvalue
0.019172
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
11.9592
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000191
Quantitative Estimate Of Drug Likeness（Qed）
0.394