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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9779
- Core Entity Id
- 14037
- Source Entity Count
- 1
- Preferred Name
- Agarol
- Name En
- Pubchem Id
- 101289698
- Smiles Canonical
- CC1CC2C(CC(=O)C3=COC(=C23)C1O)C(C)C
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- VIULXZNWHKRQPB-KSQLKPTDSA-N
- Inchi
- InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3/t8-,9+,10+,14-/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)[C@H]1O)C(C)C
- Cas Id
- 5956-13-8
- Ob Score
- Mol Logp
- 3.2950
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8290
- Polar Surface Area
- 50.4400
- Molecular Volume
- 211.6300
- Alogp
- 2.6390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agarol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agarol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Agarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agarol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
5956-13-8
Herb
HBIN014822
Tcmid
705
Sym Map
SMIT01255
Tcm Id
7121
Pub Chem
101289698
Tcmbank
TCMBANKIN037492
Etcm Ingredient
Agarol
Itcmdb Generated
ITX-INGREDIENT-67E05B37CDC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61436
Jx
2.08791
Jy
2.15372
Bic
0.79356
Cic
0.55555
Phi
2.62918
Sic
0.86677
Log D
2.639
Sc 0
18
Sc 1
20
Sc 2
31
Type
Other ingredients
Alog P
2.639
Chi 0
13.0246
Chi 1
8.5029
Chi 2
8.33922
In Ch I
InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3/t8-,9+,10+,14-/m0/s1
Mol Wt
248.322
Pmi X
133.476
Cas Id
5956-13-8
Energy
34.72
Sc 3 C
9
Sc 3 P
45
Smiles
CC1CC2C(CC(=O)C3=COC(=C23)C1O)C(C)C
Zagreb
102
37 Flag
37
Chi 3 C
1.65263
Chi 3 P
7.31445
Chi V 0
11.142
Chi V 1
6.82852
Chi V 2
6.22679
C Count
15
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
1.89629
Mol Log P
3.295000000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.716
Chi 3 Ch
0
Dipole X
-0.79861
Dipole Y
-2.3518
Dipole Z
-0.07122
Iac Mean
1.3059
In Ch Ikey
VIULXZNWHKRQPB-KSQLKPTDSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.14
Chi V 3 C
1.17293
Chi V 3 P
4.75814
Es Sum D O
12.145
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
2
Hbd Count
1
Iac Total
49.6244
Jurs Rasa
0.73079
Jurs Rncg
0.29362
Jurs Rncs
12.5841
Jurs Rpcg
0.34512
Jurs Rpcs
2.33401
Jurs Rpsa
0.2692
Jurs Sasa
409.156
Jurs Tasa
299.009
Jurs Tpsa
110.146
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.1184
Shadow Xz
41.7933
Shadow Yz
35.2619
Shadow Nu
1.99596
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/agarol.mol2
Chi V 3 Ch
0
Dipole Mag
2.48471
Es Sum Aa N
0
Es Sum Aa O
5.498
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.186
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9702
Kappa 2 Am
3.95359
Kappa 3 Am
1.60381
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
1.553
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.376
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.177
Es Sum S Ch3
6.417
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-239.604
Jurs Dpsa 3
53.5259
Jurs Fnsa 1
0.7928
Jurs Fnsa 2
-1.04222
Jurs Fnsa 3
-0.11772
Jurs Fpsa 1
0.20719
Jurs Fpsa 2
0.09911
Jurs Fpsa 3
0.0131
Jurs Pnsa 1
324.38
Jurs Pnsa 2
-426.427
Jurs Pnsa 3
-48.1642
Jurs Ppsa 1
84.7757
Jurs Ppsa 3
5.36172
Jurs Wnsa 1
132.722
Jurs Wnsa 2
-174.475
Jurs Wnsa 3
-19.7066
Jurs Wpsa 1
34.6865
Jurs Wpsa 3
2.19377
Num Pi Bonds
0
Admet Psa 2 D
50.67
Es Count Aa N
0
Es Count Aa O
1
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
1.577
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.9
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.639
Admet Ext Ppb
2.24547
Drug Likeness
0.829
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
14
Organic Count
18
Rad Of Gyration
2.21799
Shadow Xyfrac
0.62582
Shadow Xzfrac
0.63436
Shadow Yzfrac
0.66617
Strain Energy
7.82
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
421.572
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4673
Shadow Ylength
9.21316
Shadow Zlength
5.74523
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)[C@H]1O)C(C)C
Molecular Savol
365.381
Molecule Weight
248.321
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.23876
Admet Solubility
-3.627
Canonical Smiles
CC1CC2C(CC(=O)C3=COC(=C23)C1O)C(C)C
Minimized Energy
26.9
Molecular Weight
248.140
Molecular Volume
211.63
Molecular Weight
248.32
Molecule Formula
C15H20O3
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
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
1
Molecular Polar Sasa
95.7308
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.308
Admet Ext Hepatotoxic
-0.325848
Admet Unknown Alog P98
0
Molecular Surface Area
254.62
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
50.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
11.7654
Fda Maximum Daily Dose (Fdamdd)
0.145
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.9123
Admet Ext Ppb Applicability#Mdpvalue
0.154434
Molecular Fractional Polar Surface Area
0.198
Admet Ext Hepatotoxic Applicability#Md
10.9472
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007322
Quantitative Estimate Of Drug Likeness（Qed）
0.829