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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37473
- Core Entity Id
- 56305
- Source Entity Count
- 1
- Preferred Name
- (?)-10-epi-gamma-eudesmol
- Name En
- Pubchem Id
- 12309818
- Smiles Canonical
- CC1=C2C[C@@H](C(C)(C)O)CC[C@]2(C)CCC1
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- BOPIMTNSYWYZOC-UMVBOHGHSA-N
- Inchi
- InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15-/m1/s1
- Isomeric Smiles
- C[C@]12CCCC(=C)[C@H]1C[C@@H](CC2)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9200
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6670
- Polar Surface Area
- 20.2300
- Molecular Volume
- 211.6300
- Alogp
- 3.8600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-10-epi-gamma-eudesmol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-10-epi-gamma-eudesmol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-epi-gamma-eudesmol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-epi-gamma-eudesmol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.BETA.-EUDESMOL CIS EPIMER
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((2R,4aR,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((2R,4aR,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
202216-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
202216-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4LKE004F4A
Role
alias
Source
HERB_v2
Preferred
No
Name
4LKE004F4A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4LKE004F4A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4LKE004F4A
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Eudesmol cis epimer
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-epi-gamma-eudesmol花椒Zanthoxylum bungeanumPricklyash peel.BETA.-EUDESMOL CIS EPIMER2-((2R,4aR,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-ol2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aR)-202216-00-04LKE004F4AUNII-4LKE004F4Abeta-Eudesmol cis epimer17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000114
Tcmid
30950425486911
Sym Map
SMIT15257
Pub Chem
12309818
Tcmbank
TCMBANKIN053635
Etcm Ingredient
(-)-10-Epi-gamma-eudesmol10-epi-gamma-eudesmol
Itcmdb Generated
ITX-INGREDIENT-0802348B4ECFITX-INGREDIENT-7173144DD56DITX-INGREDIENT-786A55FC1028
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.97721
Jx
2.23237
Jy
2.24983
Bic
0.71397
Cic
1.02278
Phi
2.9425
Sic
0.7443
Log D
3.86
Sc 0
16
Sc 1
17
Sc 2
27
Alog P
3.86
Chi 0
11.9747
Chi 1
7.32813
Chi 2
7.96736
In Ch I
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15-/m1/s1
Mol Wt
222.372
Pmi X
66.9183
Energy
1.28
Sc 3 C
11
Sc 3 P
33
Smiles
C([H])([H])([H])C1=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H]
Zagreb
88
37 Flag
37
Chi 3 C
2.6665
Chi 3 P
5.81652
Chi V 0
11.2672
Chi V 1
6.74299
Chi V 2
6.76648
C Count
15
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
2.33976
Mol Log P
3.920000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
69.166
Chi 3 Ch
0
Dipole X
0.39107
Dipole Y
-1.14276
Dipole Z
-0.30575
Iac Mean
1.0872
In Ch Ikey
BOPIMTNSYWYZOC-UMVBOHGHSA-N
Is Chiral
0
Tcm Name
花椒
Admet Bbb
0.71
Chi V 3 C
1.90853
Chi V 3 P
5.01821
Es Sum D O
0
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.90856
Jurs Rncg
0.40592
Jurs Rncs
14.7006
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.09143
Jurs Sasa
396.089
Jurs Tasa
359.874
Jurs Tpsa
36.2154
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
59.0898
Shadow Xz
43.5504
Shadow Yz
31.8049
Shadow Nu
1.91984
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/10-epi-gamma-eudesmol.mol2
Chi V 3 Ch
0
Dipole Mag
1.24592
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
10.18
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
3.87022
Kappa 3 Am
2.2292
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
3.291
Es Sum S Ch3
8.683
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-396.089
Jurs Dpsa 3
29.2475
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.96084
Jurs Fnsa 3
-0.07385
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
396.089
Jurs Pnsa 2
-380.577
Jurs Pnsa 3
-29.2475
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
156.887
Jurs Wnsa 2
-150.743
Jurs Wnsa 3
-11.5846
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.594
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.461
Es Sum Sss Nh
0
Es Sum Ssss C
-0.046
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.86
Admet Ext Ppb
1.54116
Drug Likeness
0.667
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
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.05171
Shadow Xyfrac
0.66332
Shadow Xzfrac
0.69088
Shadow Yzfrac
0.68544
Strain Energy
1.36
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
422.38
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0008
Shadow Ylength
8.09765
Shadow Zlength
5.73006
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
C[C@]12CCCC(=C)[C@H]1C[C@@H](CC2)C(C)(C)O
Molecular Savol
357.171
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.46065
Admet Solubility
-4.267
Canonical Smiles
CC12CCCC(=C)C1CC(CC2)C(C)(C)O
Herb Alias Names
beta-Eudesmol cis epimerbeta-Eudesmol, cis epimer-UNII-4LKE004F4A4LKE004F4A202216-00-0.BETA.-EUDESMOL CIS EPIMER.BETA.-EUDESMOL, CIS EPIMER-2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aR)-2-NAPHTHALENEMETHANOL, DECAHYDRO-.ALPHA.,.ALPHA.,4A-TRIMETHYL-8-METHYLENE-, (2R,4AR,8AR)-2-((2R,4aR,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-ol
Minimized Energy
-0.08
Molecular Weight
222.200
Molecular Volume
211.63
Molecular Weight
222.366
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.067
Admet Ext Hepatotoxic
-3.00799
Admet Unknown Alog P98
0
Molecular Surface Area
273.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
8.75933
Fda Maximum Daily Dose (Fdamdd)
0.1760.287
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1392
Admet Ext Ppb Applicability#Mdpvalue
0.998938
Molecular Fractional Polar Surface Area
0.073
Admet Ext Hepatotoxic Applicability#Md
10.2441
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002178
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.051541
Quantitative Estimate Of Drug Likeness（Qed）
0.663