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Herb: 3Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20758
- Core Entity Id
- 26255
- Source Entity Count
- 1
- Preferred Name
- (?)-guaia-1(10),11-dien-15,2-olide
- Name En
- Pubchem Id
- 10082677
- Smiles Canonical
- CC1CC2C3=C(CCC(CC13)C(=C)C)C(=O)O2
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- BSRYHIYUENCLOJ-JULQROHOSA-N
- Inchi
- InChI=1S/C15H20O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-10,12-13H,1,4-7H2,2-3H3/t9-,10+,12-,13+/m0/s1
- Isomeric Smiles
- CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1764
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5120
- Polar Surface Area
- 26.3000
- Molecular Volume
- 205.1100
- Alogp
- 3.3960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Guaia-1(10),11-Dien-15,2-Olide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Guaia-1(10),11-dien-15,2-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-guaia-1(10),11-dien-15,2-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-guaia-1(10),11-dien-15,2-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Guaia-1(10),11-Dien-15,2-Olide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(−)-Guaia-1(10),11-dien-15,2-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Guaia-1(10),11-Dien-15,2-Olide(−)-Guaia-1(10),11-Dien-15,2-Olide沉香CHEN XIANGEaglewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028445HBIN028446
Npass
NPC42724
Tcmid
256249033
Sym Map
SMIT15688SMIT18916SMIT19920
Pub Chem
100826775317842
Tcmbank
TCMBANKIN011528TCMBANKIN028227TCMBANKIN038036
Etcm Ingredient
(-)-Guaia-1(10),11-dien-15,2-olide
Itcmdb Generated
ITX-INGREDIENT-14F9176C42EFITX-INGREDIENT-232193CA2852ITX-INGREDIENT-D732B71EA1AD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
1.8577
Jy
1.90141
Bic
0.85023
Cic
0.35294
Phi
2.65826
Sic
0.91365
Log D
3.396
Sc 0
17
Sc 1
19
Sc 2
29
Type
Other ingredients
Alog P
3.396
Chi 0
12.1543
Chi 1
8.07538
Chi 2
7.90825
In Ch I
InChI=1S/C15H20O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-10,12-13H,1,4-7H2,2-3H3/t9-,10+,12-,13+/m0/s1InChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3
Mol Wt
232.323234.3389999999999
Pmi X
104.575
Energy
68.72
Sc 3 C
8
Sc 3 P
41
Smiles
CC1CC2C3=C(CCC(CC13)C(=C)C)C(=O)O2CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C
Zagreb
96
Chi 3 C
1.52134
Chi 3 P
6.73249
Chi V 0
10.8161
Chi V 1
6.93502
Chi V 2
6.39235
Kappa 1
12.0554
Kappa 2
4.28061
Kappa 3
1.86555
Mol Log P
3.1764000000000023.240600000000002
Sc 3 Ch
0
Version
v1v1,v2v2
Alog P Mr
66.466
Chi 3 Ch
0
Dipole X
2.14222
Dipole Y
3.55239
Dipole Z
0.17795
Iac Mean
1.21589
In Ch Ikey
BSRYHIYUENCLOJ-JULQROHOSA-NRDYUBCVSUYWYDA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.48
Chi V 3 C
1.09354
Chi V 3 P
5.37331
Es Sum D O
11.889
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
2
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.80149
Jurs Rncg
0.28245
Jurs Rncs
6.65798
Jurs Rpcg
0.68251
Jurs Rpcs
4.94538
Jurs Rpsa
0.1985
Jurs Sasa
401.389
Jurs Tasa
321.713
Jurs Tpsa
79.6766
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
66.1896
Shadow Xz
35.0212
Shadow Yz
31.5966
Shadow Nu
2.24917
Tcm Name2
CHEN XIANG
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3584.mol2/TCM_database/2007_3d_all/09034.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
4.15214
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
5.559
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4598
Kappa 2 Am
3.94338
Kappa 3 Am
1.68585
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
4.124
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.382
Es Sum S Ch3
4.468
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.177
Jurs Dpsa 3
39.7236
Jurs Fnsa 1
0.91876
Jurs Fnsa 2
-1.01513
Jurs Fnsa 3
-0.09075
Jurs Fpsa 1
0.08123
Jurs Fpsa 2
0.03149
Jurs Fpsa 3
0.00822
Jurs Pnsa 1
368.783
Jurs Pnsa 2
-407.46
Jurs Pnsa 3
-36.423
Jurs Ppsa 1
32.606
Jurs Ppsa 3
3.30056
Jurs Wnsa 1
148.026
Jurs Wnsa 2
-163.55
Jurs Wnsa 3
-14.6198
Jurs Wpsa 1
13.0877
Jurs Wpsa 3
1.32481
Num Pi Bonds
0
Tcm Name En
Eaglewood
Admet Psa 2 D
26.23
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
4.452
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.956
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.395
Admet Ext Ppb
-0.773807
Drug Likeness
0.5120.514
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
2
Es Count S Ch3
2
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
14
Organic Count
17
Rad Of Gyration
1.92453
Shadow Xyfrac
0.6688
Shadow Xzfrac
0.70518
Shadow Yzfrac
0.71808
Strain Energy
12.09
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
412.005
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5688
Shadow Ylength
9.36405
Shadow Zlength
4.69894
Admet Bbb Level
1
Isomeric Smiles
CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)CC[C@H]1C[C@@H]2C3=C(CC[C@H](C[C@@H]13)C(=C)C)C(=O)O2
Molecular Savol
353.277
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.22751
Admet Solubility
-4.712
Canonical Smiles
CC1CC2C3=C(CCC(CC13)C(=C)C)C(=O)O2CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C
Minimized Energy
56.63
Molecular Weight
234.160
Molecular Volume
205.11
Molecular Weight
232.32 g/mol234.334
Molecule Formula
C15H20O2
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2C15H22O2
Num Rotatable Bonds
1
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
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.889
Admet Ext Hepatotoxic
-8.13038
Admet Unknown Alog P98
0
Molecular Surface Area
238.02
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
9.68743
Fda Maximum Daily Dose (Fdamdd)
0.208
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2301
Admet Ext Ppb Applicability#Mdpvalue
0.959224
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
8.27952
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.082716
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.796798
Quantitative Estimate Of Drug Likeness（Qed）
0.514