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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15305
- Core Entity Id
- 20179
- Source Entity Count
- 1
- Preferred Name
- Costol
- Name En
- Pubchem Id
- 12304105
- Smiles Canonical
- C=C(CO)[C@@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- FKWGZOFNSIESOX-QLFBSQMISA-N
- Inchi
- InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3/t13-,14+,15-/m1/s1
- Isomeric Smiles
- C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.6976
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7040
- Polar Surface Area
- 20.2300
- Molecular Volume
- 209.5700
- Alogp
- 3.7160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Costol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Costol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Costol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Costol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Costol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Costol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
木香;木鳖根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Aucklandia (Costustoot);Cochinhina Momordica Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-.beta.-Costol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-beta-Costol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2R,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-[(2R,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
515-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
515-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSTVS
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSTVS
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14189192
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14189192
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Costol
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Costol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木香;木鳖根MU XIANGCommon Aucklandia (Costustoot);Cochinhina Momordica Root(+)-.beta.-Costol(+)-beta-Costol2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol2-[(2R,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol515-20-8AC1NSTVSSCHEMBL14189192b-Costol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021598
Npass
NPC173437
Tcmid
4127
Sym Map
SMIT14771
Pub Chem
12304105
Tcmbank
TCMBANKIN010392TCMBANKIN054373
Etcm Ingredient
Costolα-costolβ-costol
Itcmdb Generated
ITX-INGREDIENT-750BC432B589ITX-INGREDIENT-8C1908B6AB5DITX-INGREDIENT-D0046BCA87F8ITX-INGREDIENT-F531DD76CA42
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
2.10627
Jy
2.12003
Bic
0.81282
Cic
0.54718
Phi
3.25103
Sic
0.8632
Log D
3.716
Sc 0
16
Sc 1
17
Sc 2
25
Type
Other ingredients
Alog P
3.716
Chi 0
11.7591
Chi 1
7.56549
Chi 2
7.05002
In Ch I
InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3/t13-,14+,15-/m1/s1
Mol Wt
220.356
Pmi X
57.5803
Energy
17.81
Sc 3 C
8
Sc 3 P
33
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])O[H])C2([H])[H])[C@@]2([H])C(=C([H])[H])C1([H])[H]CC12CCCC(=C)C1CC(CC2)C(=C)CO
Zagreb
84
Chi 3 C
1.5585
Chi 3 P
6.08102
Chi V 0
10.4659
Chi V 1
6.52831
Chi V 2
6.00608
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.33976
Mol Log P
3.697600000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.154
Chi 3 Ch
0
Dipole X
-1.20915
Dipole Y
-0.94715
Dipole Z
0.05336
Iac Mean
1.10586
In Ch Ikey
FKWGZOFNSIESOX-QLFBSQMISA-N
Is Chiral
0
Suppress
0
Tcm Name
木香;木鳖根
Admet Bbb
0.665
Chi V 3 C
1.33766
Chi V 3 P
4.94441
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.87835
Jurs Rncg
0.35991
Jurs Rncs
17.2764
Jurs Rpcg
1
Jurs Rpcs
32.123
Jurs Rpsa
0.12164
Jurs Sasa
394.592
Jurs Tasa
346.59
Jurs Tpsa
48.0015
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.6194
Shadow Xz
44.3162
Shadow Yz
29.9072
Shadow Nu
2.07661
Tcm Name2
MU XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1674.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.53686
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
9.191
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
4.3668
Kappa 3 Am
2.13529
Num Hdonors
1
Num Chains
4
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
8.273
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.476
Es Sum S Ch3
2.43
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-330.346
Jurs Dpsa 3
40.5834
Jurs Fnsa 1
0.91859
Jurs Fnsa 2
-1.00039
Jurs Fnsa 3
-0.09763
Jurs Fpsa 1
0.0814
Jurs Fpsa 2
0.00522
Jurs Fpsa 3
0.00522
Jurs Pnsa 1
362.469
Jurs Pnsa 2
-394.744
Jurs Pnsa 3
-38.5214
Jurs Ppsa 1
32.123
Jurs Ppsa 3
2.06198
Jurs Wnsa 1
143.027
Jurs Wnsa 2
-155.763
Jurs Wnsa 3
-15.2002
Jurs Wpsa 1
12.6755
Jurs Wpsa 3
0.81364
Num Pi Bonds
0
Tcm Name En
Common Aucklandia (Costustoot);Cochinhina Momordica Root
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
7.694
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.195
Es Sum Sss Nh
0
Es Sum Ssss C
0.487
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.716
Admet Ext Ppb
0.254651
Drug Likeness
0.704
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
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
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
24
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.24082
Shadow Xyfrac
0.63611
Shadow Xzfrac
0.61451
Shadow Yzfrac
0.63089
Strain Energy
4.38
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
425.923
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2375
Shadow Ylength
8.04418
Shadow Zlength
5.893
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)CO
Molecular Savol
363.429
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.021779
Admet Solubility
-3.995
Canonical Smiles
CC12CCCC(=C)C1CC(CC2)C(=C)CO
Herb Alias Names
(+)-.beta.-Costol515-20-82-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-olb-Costol(+)-beta-CostolSCHEMBL14189192
Minimized Energy
13.43
Molecular Weight
220.180
Molecular Volume
209.57
Molecular Weight
220.35220.35 g/mol
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.924
Admet Ext Hepatotoxic
-6.38751
Admet Unknown Alog P98
0
Molecular Surface Area
258.16
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
10.3921
Fda Maximum Daily Dose (Fdamdd)
0.3860.6840.842
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6515
Admet Ext Ppb Applicability#Mdpvalue
0.780655
Molecular Fractional Polar Surface Area
0.078
Admet Ext Hepatotoxic Applicability#Md
10.0328
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006155
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083834
Quantitative Estimate Of Drug Likeness（Qed）
0.704