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: 4Ingredient: 1Target: 7Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10577
- Core Entity Id
- 14919
- Source Entity Count
- 1
- Preferred Name
- Ambrosin
- Name En
- Pubchem Id
- 92119
- Smiles Canonical
- CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- IFXGCKRDLITNAU-JHSUYXJUSA-N
- Inchi
- InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C
- Cas Id
- 509-93-3
- Ob Score
- 68.5360
- Mol Logp
- 2.2755
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4860
- Polar Surface Area
- 43.3700
- Molecular Volume
- 207.1700
- Alogp
- 2.6710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ambrosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ambrosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ambrosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ambrosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ambrosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+/-)-Ambrosin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Ambrosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
509-93-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
509-93-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6XI048644B
Role
alias
Source
itcmdb_public
Preferred
No
Name
6XI048644B
Role
alias
Source
HERB_v2
Preferred
No
Name
Ambrosin (+/-)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Ambrosin (+/-)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4137
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 4137
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2629
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2629
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 85235
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 85235
Role
alias
Source
itcmdb_public
Preferred
No
Name
QE9HO4LN0U
Role
alias
Source
HERB_v2
Preferred
No
Name
QE9HO4LN0U
Role
alias
Source
itcmdb_public
Preferred
No
Name
ambrosin
Role
alias
Source
TCMBank
Preferred
No
Name
美国海墨菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI GUO HAI MO JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Burro Bush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-Ambrosin509-93-36XI048644BAmbrosin (+/-)-form [MI]CCRIS 4137CHEBI:2629NSC 85235QE9HO4LN0U美国海墨菊MEI GUO HAI MO JUBurro Bush
Cross References
Trusted external identifiers retained for this final record.
Cas
509-93-3
Herb
HBIN015832
Npass
NPC21471
Tcmid
1029
Tcmsp
MOL010819
Sym Map
SMIT11804
Tcm Id
176086841
Pub Chem
92119
Tcmbank
TCMBANKIN007205TCMBANKIN055052
Etcm Ingredient
Ambrosin
Itcmdb Generated
ITX-INGREDIENT-8656023E5831ITX-INGREDIENT-4A5C160DEE48
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57243
Jx
2.03614
Jy
2.09971
Bic
0.77916
Cic
0.59749
Phi
2.39475
Sic
0.85671
Log D
2.671
Sc 0
18
Sc 1
20
Sc 2
32
Type
Other ingredients
Alog P
2.671
Chi 0
13.077
Chi 1
8.45824
Chi 2
8.348
In Ch I
InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
Mol Wt
246.3059999999999
Pmi X
109.075
Cas Id
509-93-3
Energy
67.76
Sc 3 C
11
Sc 3 P
48
Smiles
CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C
Zagreb
104
Chi 3 C
1.83598
Chi 3 P
7.92809
Chi V 0
10.8102
Chi V 1
6.5835
Chi V 2
6.04411
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.66666
Mol Log P
2.2755
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.127
Chi 3 Ch
0
Dipole X
0.4645
Dipole Y
0.85216
Dipole Z
-1.03752
Iac Mean
1.32501
In Ch Ikey
IFXGCKRDLITNAU-JHSUYXJUSA-N
Is Chiral
0
Ob Score
68.53668.5361966568.536197
Suppress
0
Tcm Name
美国海墨菊
Admet Bbb
-0.017
Chi V 3 C
1.25914
Chi V 3 P
5.12463
Es Sum D O
23.995
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
47.7004
Jurs Rasa
0.73401
Jurs Rncg
0.2371
Jurs Rncs
1.98157
Jurs Rpcg
0.44759
Jurs Rpcs
3.67561
Jurs Rpsa
0.26598
Jurs Sasa
395.842
Jurs Tasa
290.556
Jurs Tpsa
105.286
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
61.5401
Shadow Xz
41.865
Shadow Yz
35.5526
Shadow Nu
1.77923
Tcm Name2
MEI GUO HAI MO JU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/357.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
1.4207
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
5.493
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8472
Kappa 2 Am
3.63846
Kappa 3 Am
1.37555
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
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
3.85
Es Sum Dds N
0
Es Sum Ds Ch
3.669
Es Sum Dss C
0.325
Es Sum S Ch3
4.127
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.461
Jurs Dpsa 3
46.1375
Jurs Fnsa 1
0.92373
Jurs Fnsa 2
-1.19719
Jurs Fnsa 3
-0.10692
Jurs Fpsa 1
0.07626
Jurs Fpsa 2
0.04918
Jurs Fpsa 3
0.00964
Jurs Pnsa 1
365.652
Jurs Pnsa 2
-473.898
Jurs Pnsa 3
-42.3211
Jurs Ppsa 1
30.1908
Jurs Ppsa 3
3.81635
Jurs Wnsa 1
144.74
Jurs Wnsa 2
-187.589
Jurs Wnsa 3
-16.7525
Jurs Wpsa 1
11.9508
Jurs Wpsa 3
1.51067
Num Pi Bonds
0
Tcm Name En
Burro Bush
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.901
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.307
Es Sum Sss Nh
0
Es Sum Ssss C
-0.588
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.671
Admet Ext Ppb
2.03813
Drug Likeness
0.486
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
1
Es Count Dds N
0
Es Count Ds Ch
2
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.25782
Shadow Xyfrac
0.67307
Shadow Xzfrac
0.69038
Shadow Yzfrac
0.69185
Strain Energy
12.18
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
246.126
Molecular Sasa
403.893
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3872
Shadow Ylength
8.80229
Shadow Zlength
5.83798
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C
Molecular Savol
352.382
Molecule Weight
246.33
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.23272
Admet Solubility
-4.333
Canonical Smiles
CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C
Herb Alias Names
509-93-3(+/-)-AmbrosinAmbrosin, (+/-)-Ambrosin (+/-)-form [MI]QE9HO4LN0UCHEBI:2629CCRIS 41376XI048644BNSC 85235
Minimized Energy
55.58
Molecular Weight
246.130
Molecular Volume
207.17
Molecular Weight
246.3
Num Macro Chains
0
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.157
Admet Ext Hepatotoxic
-4.37975
Admet Unknown Alog P98
0
Molecular Surface Area
248.09
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.189
Admet Ext Ppb Applicability#Md
10.3871
Fda Maximum Daily Dose (Fdamdd)
0.259
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6433
Admet Ext Ppb Applicability#Mdpvalue
0.782658
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
9.27695
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.041964
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.323797
Quantitative Estimate Of Drug Likeness（Qed）
0.374