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
- 49461
- Core Entity Id
- 92472
- Source Entity Count
- 1
- Preferred Name
- (2R,3R)-10(E)-13-sandalnol-13-al
- Name En
- Pubchem Id
- 162876075
- Smiles Canonical
- C/C(C=O)=C\CC[C@]1(C)[C@H]2CC[C@](C)(C2)[C@H]1O
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3500
- Inchikey
- HRZKVQKIMQDZTD-TUCKVWQASA-N
- Inchi
- InChI=1S/C15H24O2/c1-11(10-16)5-4-7-15(3)12-6-8-14(2,9-12)13(15)17/h5,10,12-13,17H,4,6-9H2,1-3H3/b11-5+/t12-,13+,14+,15+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1020
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 218.4900
- Alogp
- 3.1020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R)-10(E)-13-sandalnol-13-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3R)-10(E)-13-sandalnol-13-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN 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.
檀香TAN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN031690
Etcm Ingredient
(2R,3R)-10(E)-13-sandalnol-13-al
Itcmdb Generated
ITX-INGREDIENT-50C76C895FFEITX-INGREDIENT-AAA3E901AE52
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
2.00697
Jy
2.0378
Bic
0.82659
Cic
0.51499
Phi
3.19437
Sic
0.874
Log D
3.102
Sc 0
17
Sc 1
18
Sc 2
28
Alog P
3.102
Chi 0
12.6818
Chi 1
7.92148
Chi 2
7.7269
Pmi X
65.3185
Energy
51.5
Sc 3 C
11
Sc 3 P
38
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]12C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])=O)[C@]2([H])O[H]
Zagreb
92
37 Flag
37
Chi 3 C
2.0727
Chi 3 P
6.85313
Chi V 0
11.2004
Chi V 1
6.72268
Chi V 2
6.60677
C Count
15
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.17174
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
69.754
Chi 3 Ch
0
Dipole X
-3.98774
Dipole Y
1.258
Dipole Z
-0.57402
Iac Mean
1.19554
Is Chiral
0
Tcm Name
檀香
Admet Bbb
0.202
Chi V 3 C
1.8709
Chi V 3 P
5.32926
Es Sum D O
10.537
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
1
Hbd Count
1
Iac Total
49.0172
Jurs Rasa
0.81284
Jurs Rncg
0.33005
Jurs Rncs
10.8214
Jurs Rpcg
0.69043
Jurs Rpcs
25.3471
Jurs Rpsa
0.18715
Jurs Sasa
429.365
Jurs Tasa
349.005
Jurs Tpsa
80.3596
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
61.28
Shadow Xz
50.7974
Shadow Yz
31.0988
Shadow Nu
1.89776
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/5.理气药(22-22)/檀香/Structure/(2R,3R)-10(E)-13-sandalnol-13-al.mol2
Chi V 3 Ch
0
Dipole Mag
4.22067
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
10.529
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8173
Kappa 2 Am
4.23679
Kappa 3 Am
1.96739
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.902
Es Sum Dss C
0.803
Es Sum S Ch3
6.305
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.212
Jurs Dpsa 3
47.2304
Jurs Fnsa 1
0.90549
Jurs Fnsa 2
-1.07534
Jurs Fnsa 3
-0.09703
Jurs Fpsa 1
0.0945
Jurs Fpsa 2
0.01983
Jurs Fpsa 3
0.01297
Jurs Pnsa 1
388.789
Jurs Pnsa 2
-461.711
Jurs Pnsa 3
-41.6586
Jurs Ppsa 1
40.5764
Jurs Ppsa 3
5.57188
Jurs Wnsa 1
166.932
Jurs Wnsa 2
-198.243
Jurs Wnsa 3
-17.8867
Jurs Wpsa 1
17.4221
Jurs Wpsa 3
2.39237
Num Pi Bonds
0
Tcm Name En
TAN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
38.116
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
5.531
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.505
Es Sum Sss Nh
0
Es Sum Ssss C
0.217
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.102
Admet Ext Ppb
-0.5164
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
2
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
24
Num Ring Bonds
8
Organic Count
17
Rad Of Gyration
2.58752
Shadow Xyfrac
0.73015
Shadow Xzfrac
0.62049
Shadow Yzfrac
0.7032
Strain Energy
14.76
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
236.178
Molecular Sasa
428.354
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4645
Shadow Ylength
6.73329
Shadow Zlength
6.56798
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Molecular Savol
367.152
Num Atom Classes
17
Num Bridge Bonds
8
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.432325
Admet Solubility
-3.414
Minimized Energy
36.74
Molecular Weight
236.180
Molecular Volume
218.49
Molecular Weight
236.35
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.045
Admet Ext Hepatotoxic
-10.1684
Admet Unknown Alog P98
0
Molecular Surface Area
279.12
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
9.29044
Fda Maximum Daily Dose (Fdamdd)
0.951
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.17147
Admet Ext Ppb Applicability#Mdpvalue
0.989349
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
9.0013
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.712991
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.456344
Quantitative Estimate Of Drug Likeness（Qed）
0.601