ITCMDBv1
IngredientID 21664

Howiinol a ii

C22H18O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21664
Core Entity Id
27265
Source Entity Count
1
Preferred Name
Howiinol a ii
Name En
Pubchem Id
163018937
Smiles Canonical
O=C1C=C[C@H](OC(=O)/C=C/c2ccccc2)[C@H]([C@H]2O[C@@H]2c2ccccc2)O1
Molecular Formula
C22H18O5
Molecular Weight
362.3750
Inchikey
SXDWURVOACIILU-FVKHNCLHSA-N
Inchi
InChI=1S/C22H18O5/c23-18(13-11-15-7-3-1-4-8-15)25-17-12-14-19(24)26-21(17)22-20(27-22)16-9-5-2-6-10-16/h1-14,17,20-22H/b13-11+/t17-,20+,21+,22-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.7460
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
Polar Surface Area
65.1300
Molecular Volume
277.1400
Alogp
3.7460

Names

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

Name
Howiinol A II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Howiinol a ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Howiinol a ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海南哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan GoniothaIamus
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

海南哥纳香HAI NAN GE NA XIANGHainan GoniothaIamus

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029578
Tcmid
31121
Tcmbank
TCMBANKIN040040

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.23564
Jx
1.37267
Jy
1.44201
Bic
0.60798
Cic
1.51924
Phi
5.06801
Sic
0.68048
Log D
3.746
Sc 0
27
Sc 1
30
Sc 2
41
Alog P
3.746
Chi 0
18.6396
Chi 1
13.2035
Chi 2
11.7259
Pmi X
321.862
Energy
78.88
Sc 3 C
8
Sc 3 P
51
Smiles
c1([H])c(\C([H])=C([H])\C(O[C@@]2([H])C([H])=C([H])C(=O)O[C@@]2([H])[C@@]3([H])O[C@]3([H])c4c([H])c([H])c([H])c([H])c4[H])=O)c([H])c([H])c([H])c1[H]
Zagreb
142
Chi 3 C
1.52305
Chi 3 P
9.26858
Chi V 0
14.4335
Chi V 1
8.73537
Chi V 2
6.33811
Kappa 1
20.28
Kappa 2
9.66686
Kappa 3
5.75778
Sc 3 Ch
1
Alog P Mr
99.625
Chi 3 Ch
0.2357
Dipole X
1.21086
Dipole Y
-7.14767
Dipole Z
0.45988
Iac Mean
1.38572
Is Chiral
0
Tcm Name
海南哥纳香
Admet Bbb
0.032
Chi V 3 C
0.59241
Chi V 3 P
4.30304
Es Sum D O
23.853
Es Sum T N
0
E Adj Equ
396.151
E Adj Mag
521.319
Hba Count
5
Hbd Count
0
Iac Total
62.3576
Jurs Rasa
0.81319
Jurs Rncg
0.16275
Jurs Rncs
3.73186
Jurs Rpcg
0.26853
Jurs Rpcs
1.94572
Jurs Rpsa
0.1868
Jurs Sasa
769.32
Jurs Tasa
625.61
Jurs Tpsa
143.71
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
97.3021
Shadow Xz
68.4873
Shadow Yz
41.1843
Shadow Nu
3.20971
Tcm Name2
HAI NAN GE NA XIANG
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3917.mol2
Reference
410
Chi V 3 Ch
0.13608
Dipole Mag
7.26408
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
16.587
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5487
Kappa 2 Am
7.79753
Kappa 3 Am
4.46232
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
19.127
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.896
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.86
Es Sum Dss C
-0.97
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-211.28
Jurs Dpsa 3
66.9606
Jurs Fnsa 1
0.63731
Jurs Fnsa 2
-1.41558
Jurs Fnsa 3
-0.07537
Jurs Fpsa 1
0.36268
Jurs Fpsa 2
0.38627
Jurs Fpsa 3
0.01167
Jurs Pnsa 1
490.3
Jurs Pnsa 2
-1089.03
Jurs Pnsa 3
-57.9825
Jurs Ppsa 1
279.02
Jurs Ppsa 3
8.97811
Jurs Wnsa 1
377.197
Jurs Wnsa 2
-837.814
Jurs Wnsa 3
-44.6071
Jurs Wpsa 1
214.655
Jurs Wpsa 3
6.90704
Num Pi Bonds
0
Tcm Name En
Hainan GoniothaIamus
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.857
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
3.746
Admet Ext Ppb
5.89043
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
Es Count S Ch3
0
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
21
Organic Count
27
Rad Of Gyration
4.91633
Shadow Xyfrac
0.50529
Shadow Xzfrac
0.66805
Shadow Yzfrac
0.68646
Strain Energy
40.21
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
362.115
Molecular Sasa
565.422
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1397
Shadow Ylength
10.6157
Shadow Zlength
5.65152
Admet Bbb Level
1
Molecular Savol
503.43
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04936
Admet Solubility
-4.784
Minimized Energy
38.67
Molecular Volume
277.14
Molecular Weight
362.375
Num Macro Chains
0
Molecular Formula
C22H18O5
Molecular Formula
C22H18O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
6
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.674
Admet Ext Hepatotoxic
-12.0789
Admet Unknown Alog P98
0
Molecular Surface Area
343.36
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
65.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
12.686
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3442
Admet Ext Ppb Applicability#Mdpvalue
0.015488
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
11.4318
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001383
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001436