Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45039
- Core Entity Id
- 88050
- Source Entity Count
- 1
- Preferred Name
- (-)-1,10-epoxyguai-11-ene
- Name En
- Pubchem Id
- 162834162
- Smiles Canonical
- C=C(C)[C@@H]1CCC[C@@]2(C)O[C@]23CC[C@H](C)[C@@H]3C1
- Molecular Formula
- C16H26O
- Molecular Weight
- 234.3770
- Inchikey
- ZOSBJLACINPYIM-NPJQDHAYSA-N
- Inchi
- InChI=1S/C16H26O/c1-11(2)13-6-5-8-15(4)16(17-15)9-7-12(3)14(16)10-13/h12-14H,1,5-10H2,2-4H3/t12-,13+,14-,15+,16-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.1090
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 12.5300
- Molecular Volume
- 220.5400
- Alogp
- 4.1090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-1,10-epoxyguai-11-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-1,10-epoxyguai-11-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香Aquilaria agallochaCHEN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN017119
Etcm Ingredient
(-)-1,10-epoxyguai-11-ene
Itcmdb Generated
ITX-INGREDIENT-2A5D1C675448ITX-INGREDIENT-4CFCB36A63CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
1.84261
Jy
1.87547
Bic
0.86408
Cic
0.35294
Phi
2.49253
Sic
0.91365
Log D
4.109
Sc 0
17
Sc 1
19
Sc 2
31
Alog P
4.109
Chi 0
12.2591
Chi 1
7.98459
Chi 2
8.14805
Pmi X
96.8663
Energy
91.36
Sc 3 C
12
Sc 3 P
43
Smiles
[C@]12([C@](C([H])([H])[H])(O1)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C3([H])[H])[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H]
Zagreb
100
37 Flag
37
Chi 3 C
2.05556
Chi 3 P
6.85126
Chi V 0
11.59
Chi V 1
7.33993
Chi V 2
7.01606
C Count
16
Kappa 1
12.0554
Kappa 2
3.74609
Kappa 3
1.69605
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Alog P Mr
70.821
Chi 3 Ch
0.17677
Dipole X
2.29203
Dipole Y
1.28241
Dipole Z
-0.55007
Iac Mean
1.09576
Is Chiral
0
Tcm Name
沉香
Admet Bbb
0.975
Chi V 3 C
1.51385
Chi V 3 P
5.85755
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.867
E Adj Mag
369.16
Hba Count
1
Hbd Count
0
Iac Total
47.118
Jurs Rasa
0.94402
Jurs Rncg
0.37368
Jurs Rncs
8.48833
Jurs Rpcg
0.51343
Jurs Rpcs
0.124
Jurs Rpsa
0.05597
Jurs Sasa
405.776
Jurs Tasa
383.061
Jurs Tpsa
22.715
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
61.545
Shadow Xz
42.3492
Shadow Yz
33.8253
Shadow Nu
1.78429
Tcm Name2
Aquilaria agallocha
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-1,10-epoxyguai-11-ene.mol2
Chi V 3 Ch
0.10206
Dipole Mag
2.68339
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
6.305
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7715
Kappa 2 Am
3.59962
Kappa 3 Am
1.61616
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
1
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
4.203
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.392
Es Sum S Ch3
7.003
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-402.394
Jurs Dpsa 3
27.1323
Jurs Fnsa 1
0.99583
Jurs Fnsa 2
-0.96591
Jurs Fnsa 3
-0.06647
Jurs Fpsa 1
0.00416
Jurs Fpsa 2
0.00081
Jurs Fpsa 3
0.0004
Jurs Pnsa 1
404.085
Jurs Pnsa 2
-391.942
Jurs Pnsa 3
-26.9695
Jurs Ppsa 1
1.69068
Jurs Ppsa 3
0.16278
Jurs Wnsa 1
163.968
Jurs Wnsa 2
-159.04
Jurs Wnsa 3
-10.9436
Jurs Wpsa 1
0.68603
Jurs Wpsa 3
0.06605
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
8.93
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
7.9
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.372
Es Sum Sss Nh
0
Es Sum Ssss C
0.489
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.109
Admet Ext Ppb
-0.938152
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
1
Es Count S Ch3
3
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 Fragments
1
Num Hydrogens
26
Num Ring Bonds
14
Organic Count
17
Rad Of Gyration
2.08013
Shadow Xyfrac
0.71545
Shadow Xzfrac
0.64633
Shadow Yzfrac
0.70161
Strain Energy
7.16
Es Count Ss Ch2
6
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
234.198
Molecular Sasa
422.007
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8125
Shadow Ylength
7.9558
Shadow Zlength
6.05983
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Molecular Savol
357.646
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.55644
Admet Solubility
-5.424
Minimized Energy
84.2
Molecular Weight
234.200
Molecular Volume
220.54
Molecular Weight
234.377
Num Macro Chains
0
Molecular Formula
C16H26O
Molecular Formula
C16H26O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.416
Admet Ext Hepatotoxic
-6.97685
Admet Unknown Alog P98
0
Molecular Surface Area
265
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
1
Molecular Polar Surface Area
12.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.053
Admet Ext Ppb Applicability#Md
9.72434
Fda Maximum Daily Dose (Fdamdd)
0.147
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4563
Admet Ext Ppb Applicability#Mdpvalue
0.954506
Molecular Fractional Polar Surface Area
0.047
Admet Ext Hepatotoxic Applicability#Md
11.1286
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009159
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004085
Quantitative Estimate Of Drug Likeness（Qed）
0.486