ITCMDBv1
IngredientID 10028

Allomatatabiol

C10H16O2

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: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10028
Core Entity Id
14313
Source Entity Count
1
Preferred Name
Allomatatabiol
Name En
Pubchem Id
5317459
Smiles Canonical
CC1COCC2=C(C(CC12)O)C
Molecular Formula
C10H16O2
Molecular Weight
168.2360
Inchikey
ARNWFAZETRLOCG-UHFFFAOYSA-N
Inchi
InChI=1S/C10H16O2/c1-6-4-12-5-9-7(2)10(11)3-8(6)9/h6,8,10-11H,3-5H2,1-2H3
Isomeric Smiles
CC1COCC2=C(C(CC12)O)C
Cas Id
Ob Score
Mol Logp
1.3500
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.5530
Polar Surface Area
29.4600
Molecular Volume
152.6300
Alogp
1.1040

Names

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

Name
Allomatatabiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allomatatabiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allomatatabiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
allomatatabiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木天蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TIAN LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silvervine Actinidia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

木天蓼MU TIAN LIAOSilvervine Actinidia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015232
Npass
NPC214017
Tcmid
937
Pub Chem
5317459
Tcmbank
TCMBANKIN036315TCMBANKIN051143
Etcm Ingredient
Allomatatabiol
Itcmdb Generated
ITX-INGREDIENT-6BB384545BAAITX-INGREDIENT-446EE334991F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.41829
Jx
2.19445
Jy
2.26588
Bic
0.89781
Cic
0.16666
Phi
1.96812
Sic
0.9535
Log D
1.104
Sc 0
12
Sc 1
13
Sc 2
19
Alog P
1.104
Chi 0
8.71517
Chi 1
5.69837
Chi 2
5.30799
In Ch I
InChI=1S/C10H16O2/c1-6-4-12-5-9-7(2)10(11)3-8(6)9/h6,8,10-11H,3-5H2,1-2H3
Mol Wt
168.236
Pmi X
49.9851
Energy
23.23
Sc 3 C
5
Sc 3 P
26
Smiles
CC1COCC2=C(C(CC12)O)C
Zagreb
64
Chi 3 C
0.93602
Chi 3 P
4.69463
Chi V 0
7.70883
Chi V 1
4.65188
Chi V 2
4.05865
Kappa 1
8.59171
Kappa 2
3.04709
Kappa 3
1.33136
Mol Log P
1.35
Sc 3 Ch
0
Alog P Mr
48.015
Chi 3 Ch
0
Dipole X
-0.31989
Dipole Y
0.49929
Dipole Z
0.50866
Iac Mean
1.2638
In Ch Ikey
ARNWFAZETRLOCG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
木天蓼
Admet Bbb
-0.283
Chi V 3 C
0.69124
Chi V 3 P
3.25631
Es Sum D O
0
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
1
Hbd Count
1
Iac Total
35.3867
Jurs Rasa
0.78914
Jurs Rncg
0.39297
Jurs Rncs
16.8423
Jurs Rpcg
0.38977
Jurs Rpcs
6.68407
Jurs Rpsa
0.21085
Jurs Sasa
320.138
Jurs Tasa
252.636
Jurs Tpsa
67.5021
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
45.7027
Shadow Xz
29.1626
Shadow Yz
26.7181
Shadow Nu
1.62085
Tcm Name2
MU TIAN LIAO
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/309.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.78125
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
9.632
Es Sum Ss O
5.445
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.26695
Kappa 2 Am
2.85685
Kappa 3 Am
1.22732
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.521
Es Sum S Ch3
4.232
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-150.587
Jurs Dpsa 3
38.068
Jurs Fnsa 1
0.73519
Jurs Fnsa 2
-0.72716
Jurs Fnsa 3
-0.10233
Jurs Fpsa 1
0.2648
Jurs Fpsa 2
0.05142
Jurs Fpsa 3
0.01658
Jurs Pnsa 1
235.363
Jurs Pnsa 2
-232.792
Jurs Pnsa 3
-32.7585
Jurs Ppsa 1
84.7757
Jurs Ppsa 3
5.30953
Jurs Wnsa 1
75.3487
Jurs Wnsa 2
-74.5256
Jurs Wnsa 3
-10.4872
Jurs Wpsa 1
27.14
Jurs Wpsa 3
1.69978
Num Pi Bonds
0
Tcm Name En
Silvervine Actinidia
Admet Psa 2 D
29.745
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.525
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.975
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
1.104
Admet Ext Ppb
-3.78773
Drug Likeness
0.553
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
1.61326
Shadow Xyfrac
0.71916
Shadow Xzfrac
0.69871
Shadow Yzfrac
0.68145
Strain Energy
2.8
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
168.115
Molecular Sasa
339.048
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.22497
Shadow Ylength
7.72637
Shadow Zlength
5.07446
Admet Bbb Level
2
Isomeric Smiles
CC1COCC2=C(C(CC12)O)C
Molecular Savol
290.636
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.66709
Admet Solubility
-1.636
Canonical Smiles
CC1COCC2=C(C(CC12)O)C
Minimized Energy
20.43
Molecular Weight
168.120
Molecular Volume
152.63
Molecular Weight
168.23 g/mol
Num Macro Chains
0
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.926
Admet Ext Hepatotoxic
-3.71426
Admet Unknown Alog P98
0
Molecular Surface Area
182.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.171
Admet Ext Ppb Applicability#Md
13.7871
Fda Maximum Daily Dose (Fdamdd)
0.727
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.248
Admet Ext Ppb Applicability#Mdpvalue
0.000267
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
12.2304
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.080442
Admet Ext Hepatotoxic Applicability#Mdpvalue
6.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.553