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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11229
- Core Entity Id
- 15646
- Source Entity Count
- 1
- Preferred Name
- Arbusculin a
- Name En
- Pubchem Id
- 160153
- Smiles Canonical
- CC12CCCC(C1C3C(CC2)C(=C)C(=O)O3)(C)O
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- BVRDNJZFYKHRJQ-CWFCOSEVSA-N
- Inchi
- InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1
- Isomeric Smiles
- C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4354
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5300
- Polar Surface Area
- 46.5300
- Molecular Volume
- 215.4000
- Alogp
- 2.3500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arbusculin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arbusculin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arbusculin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arbusculin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
arbusculin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-ARBUSCULIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3as,5ar,9r,9as,9bs)-9-hydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3h)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3as,5ar,9r,9as,9bs)-9-hydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3h)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
27652-22-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
27652-22-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-epiarbusculin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-epiarbusculin A
Role
alias
Source
HERB_v2
Preferred
No
Name
5ML8H8S9IS
Role
alias
Source
itcmdb_public
Preferred
No
Name
5ML8H8S9IS
Role
alias
Source
HERB_v2
Preferred
No
Name
ARBUSCULIN-A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2805
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2805
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446602
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446602
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5ML8H8S9IS
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5ML8H8S9IS
Role
alias
Source
itcmdb_public
Preferred
No
Name
北美矮蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI AI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Low Sagebrush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-ARBUSCULIN A(3as,5ar,9r,9as,9bs)-9-hydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3h)-one27652-22-84-epiarbusculin A5ML8H8S9ISARBUSCULIN-ACHEBI:2805CHEMBL446602UNII-5ML8H8S9IS北美矮蒿BEI MEI AI HAOLow Sagebrush
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016599
Npass
NPC9231
Tcmid
1617
Sym Map
SMIT14363
Pub Chem
160153
Tcmbank
TCMBANKIN022170TCMBANKIN051971
Etcm Ingredient
Arbusculin A
Itcmdb Generated
ITX-INGREDIENT-CE1333DF43D0ITX-INGREDIENT-FC517BB1B91E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53049
Jx
1.95596
Jy
2.01767
Bic
0.79169
Cic
0.63943
Phi
2.52286
Sic
0.84665
Log D
2.35
Sc 0
18
Sc 1
20
Sc 2
33
Type
Other ingredients
Alog P
2.35
Chi 0
13.1294
Chi 1
8.35079
Chi 2
8.91232
In Ch I
InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1
Mol Wt
250.3379999999999
Pmi X
99.2238
Energy
50.86
Sc 3 C
13
Sc 3 P
46
Smiles
CC12CCCC(C1C3C(CC2)C(=C)C(=O)O3)(C)O
Zagreb
106
Chi 3 C
2.63671
Chi 3 P
7.4055
Chi V 0
11.2384
Chi V 1
6.97271
Chi V 2
6.88275
Kappa 1
13.005
Kappa 2
3.99632
Kappa 3
1.81474
Mol Log P
2.435400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.002
Chi 3 Ch
0
Dipole X
-0.65457
Dipole Y
-3.89354
Dipole Z
0.20009
Iac Mean
1.28528
In Ch Ikey
BVRDNJZFYKHRJQ-CWFCOSEVSA-N
Is Chiral
0
Suppress
0
Tcm Name
北美矮蒿
Admet Bbb
-0.172
Chi V 3 C
1.80869
Chi V 3 P
5.55609
Es Sum D O
11.726
Es Sum T N
0
E Adj Equ
258.455
E Adj Mag
398.93
Hba Count
2
Hbd Count
0
Iac Total
51.4114
Jurs Rasa
0.74476
Jurs Rncg
0.28272
Jurs Rncs
9.45125
Jurs Rpcg
0.58057
Jurs Rpcs
5.18827
Jurs Rpsa
0.25523
Jurs Sasa
398.561
Jurs Tasa
296.836
Jurs Tpsa
101.725
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
60.3827
Shadow Xz
40.3241
Shadow Yz
36.2623
Shadow Nu
1.72902
Tcm Name2
BEI MEI AI HAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/576.mol2
Reference
658, 4720
Chi V 3 Ch
0
Dipole Mag
3.95323
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
10.733
Es Sum Ss O
5.549
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3682
Kappa 2 Am
3.67163
Kappa 3 Am
1.63892
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.871
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.36
Es Sum S Ch3
4.155
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-342.527
Jurs Dpsa 3
46.953
Jurs Fnsa 1
0.9297
Jurs Fnsa 2
-1.28166
Jurs Fnsa 3
-0.11009
Jurs Fpsa 1
0.07029
Jurs Fpsa 2
0.03494
Jurs Fpsa 3
0.00772
Jurs Pnsa 1
370.544
Jurs Pnsa 2
-510.816
Jurs Pnsa 3
-43.876
Jurs Ppsa 1
28.017
Jurs Ppsa 3
3.07703
Jurs Wnsa 1
147.684
Jurs Wnsa 2
-203.591
Jurs Wnsa 3
-17.4872
Jurs Wpsa 1
11.1665
Jurs Wpsa 3
1.22638
Num Pi Bonds
0
Tcm Name En
Low Sagebrush
Admet Psa 2 D
47.046
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
5.024
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.027
Es Sum Sss Nh
0
Es Sum Ssss C
-0.616
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.35
Admet Ext Ppb
0.309675
Drug Likeness
0.53
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
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.18821
Shadow Xyfrac
0.69331
Shadow Xzfrac
0.60931
Shadow Yzfrac
0.7199
Strain Energy
9.9
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
412.741
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.697
Shadow Ylength
8.1418
Shadow Zlength
6.1867
Admet Bbb Level
2
Isomeric Smiles
C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O
Molecular Savol
354.353
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.19827
Admet Solubility
-3.54
Canonical Smiles
CC12CCCC(C1C3C(CC2)C(=C)C(=O)O3)(C)O
Herb Alias Names
27652-22-84-epiarbusculin A5ML8H8S9ISCHEBI:2805(3as,5ar,9r,9as,9bs)-9-hydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3h)-oneUNII-5ML8H8S9ISARBUSCULIN-A(+)-ARBUSCULIN ACHEMBL446602
Minimized Energy
40.96
Molecular Weight
250.160
Molecular Volume
215.4
Molecular Weight
250.33 g/mol
Molecule Formula
C15H22O3
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
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
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.081
Admet Ext Hepatotoxic
-3.34655
Admet Unknown Alog P98
0
Molecular Surface Area
265.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.205
Admet Ext Ppb Applicability#Md
10.3688
Fda Maximum Daily Dose (Fdamdd)
0.400
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.84969
Admet Ext Ppb Applicability#Mdpvalue
0.789849
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
9.94421
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.448096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.10137
Quantitative Estimate Of Drug Likeness（Qed）
0.530