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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23404
- Core Entity Id
- 29198
- Source Entity Count
- 1
- Preferred Name
- Juvabione
- Name En
- Pubchem Id
- 442381
- Smiles Canonical
- CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC
- Molecular Formula
- C16H26O3
- Molecular Weight
- 266.3810
- Inchikey
- IIWNDLDEVPJIBT-OLZOCXBDSA-N
- Inchi
- InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1
- Isomeric Smiles
- C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5273
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6910
- Polar Surface Area
- 43.3700
- Molecular Volume
- 241.4700
- Alogp
- 3.7210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juvabione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juvabione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juvabione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
juvabione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Juvabione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Juvabione
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,1'R)-(+)-Juvabione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,1'R)-(+)-Juvabione
Role
alias
Source
HERB_v2
Preferred
No
Name
17904-27-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
17904-27-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CPT
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CPT
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09693
Role
alias
Source
HERB_v2
Preferred
No
Name
C09693
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30858798
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30858798
Role
alias
Source
HERB_v2
Preferred
No
Name
NG8LD2D5B4
Role
alias
Source
HERB_v2
Preferred
No
Name
NG8LD2D5B4
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
香脂冷杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG ZHI LENG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Balsam Fir
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Juvabione(4R,1'R)-(+)-Juvabione17904-27-7AC1L9CPTC09693DTXSID30858798NG8LD2D5B4methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylatemethyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate香脂冷杉XIANG ZHI LENG SHANBalsam Fir
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031695
Npass
NPC70411
Tcmid
11984
Pub Chem
442381
Tcmbank
TCMBANKIN033620TCMBANKIN056286
Etcm Ingredient
Juvabione
Itcmdb Generated
ITX-INGREDIENT-47BB25B41183ITX-INGREDIENT-F2D3EDE9C61C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78714
Jx
2.38801
Jy
2.4586
Bic
0.84924
Cic
0.46078
Phi
6.42626
Sic
0.89152
Log D
3.721
Sc 0
19
Sc 1
19
Sc 2
25
Alog P
3.721
Chi 0
14.4138
Chi 1
8.93475
Chi 2
8.00809
In Ch I
InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1
Mol Wt
266.381
Pmi X
51.8569
Energy
3.6
Sc 3 C
6
Sc 3 P
28
Smiles
CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC
Zagreb
88
Chi 3 C
1.50166
Chi 3 P
5.71784
Chi V 0
12.5697
Chi V 1
7.22658
Chi V 2
6.07345
Kappa 1
17.0526
Kappa 2
8.3232
Kappa 3
5.87755
Mol Log P
3.527300000000003
Sc 3 Ch
0
Alog P Mr
76.783
Chi 3 Ch
0
Dipole X
-5.646
Dipole Y
0.37272
Dipole Z
-0.52215
Iac Mean
1.24815
In Ch Ikey
IIWNDLDEVPJIBT-OLZOCXBDSA-N
Is Chiral
0
Tcm Name
香脂冷杉
Admet Bbb
0.307
Chi V 3 C
1.0564
Chi V 3 P
3.88935
Es Sum D O
23.233
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
3
Hbd Count
0
Iac Total
56.1671
Jurs Rasa
0.82955
Jurs Rncg
0.23464
Jurs Rncs
4.02261
Jurs Rpcg
0.57089
Jurs Rpcs
4.96386
Jurs Rpsa
0.17044
Jurs Sasa
484.767
Jurs Tasa
402.141
Jurs Tpsa
82.6258
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
77.7212
Shadow Xz
59.199
Shadow Yz
25.6421
Shadow Nu
2.98912
Tcm Name2
XIANG ZHI LENG SHAN
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4637.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.68232
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
4.732
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.0954
Kappa 2 Am
7.58594
Kappa 3 Am
5.27171
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.989
Es Sum Dss C
0.95
Es Sum S Ch3
7.727
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.503
Jurs Dpsa 3
42.5361
Jurs Fnsa 1
0.72846
Jurs Fnsa 2
-0.98023
Jurs Fnsa 3
-0.07395
Jurs Fpsa 1
0.27153
Jurs Fpsa 2
0.13695
Jurs Fpsa 3
0.0138
Jurs Pnsa 1
353.135
Jurs Pnsa 2
-475.18
Jurs Pnsa 3
-35.8458
Jurs Ppsa 1
131.632
Jurs Ppsa 3
6.69031
Jurs Wnsa 1
171.188
Jurs Wnsa 2
-230.352
Jurs Wnsa 3
-17.3769
Jurs Wpsa 1
63.8107
Jurs Wpsa 3
3.24324
Num Pi Bonds
0
Tcm Name En
Balsam Fir
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
4.002
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.363
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.721
Admet Ext Ppb
2.77227
Drug Likeness
0.691
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
1
Es Count Dss C
3
Es Count S Ch3
4
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
26
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.94324
Shadow Xyfrac
0.66734
Shadow Xzfrac
0.62807
Shadow Yzfrac
0.65812
Strain Energy
3.75
Es Count Ss Ch2
5
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
266.188
Molecular Sasa
495.639
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.785
Shadow Ylength
6.93849
Shadow Zlength
5.61536
Admet Bbb Level
1
Isomeric Smiles
C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC
Molecular Savol
425.183
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
3.16256
Admet Solubility
-4.067
Canonical Smiles
CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC
Herb Alias Names
(+)-Juvabione17904-27-7methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate(4R,1'R)-(+)-JuvabioneDTXSID30858798C09693methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylateNG8LD2D5B4AC1L9CPT
Minimized Energy
-0.15
Molecular Weight
266.190
Molecular Volume
241.47
Molecular Weight
266.38 g/mol
Num Macro Chains
0
Molecular Formula
C16H26O3
Molecular Formula
C16H26O3
Molecular Formula
C16H26O3
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.004
Admet Ext Hepatotoxic
-4.92597
Admet Unknown Alog P98
0
Molecular Surface Area
313.22
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
1
Molecular Fractional Polar Sasa
0.154
Admet Ext Ppb Applicability#Md
10.7604
Fda Maximum Daily Dose (Fdamdd)
0.411
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0114
Admet Ext Ppb Applicability#Mdpvalue
0.611121
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
11.1541
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021672
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003754
Quantitative Estimate Of Drug Likeness（Qed）
0.691