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Herb: 5Ingredient: 1Target: 4Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16478
- Core Entity Id
- 21485
- Source Entity Count
- 1
- Preferred Name
- Dehydrojinkoheremol
- Name En
- Pubchem Id
- 5316454
- Smiles Canonical
- C[C@@H]1CC=CC2=CC[C@@H](C(C)(C)O)C[C@]21C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- WINATCPPCIWJCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h5,7-8,11,13,16H,6,9-10H2,1-4H3
- Isomeric Smiles
- CC1CC=CC2=CCC(CC12C)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6960
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7140
- Polar Surface Area
- 20.2300
- Molecular Volume
- 210.6000
- Alogp
- 3.2210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-dehydrojinkoh-eremol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-dehydrojinkoh-eremol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydrojinkoheremol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrojinkoheremol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrojinkoheremol
Role
preferred
Source
HERB_v2
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
Name
1,9-Eremophiladien-11-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(8,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalen-2-yl)propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUB4
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-dehydrojinkoh-eremol沉香Aquilaria agallochaCHEN XIANG5.理气药(22-22)qi-regulating medicinal1,9-Eremophiladien-11-ol2-(8,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalen-2-yl)propan-2-olAC1NSUB4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023047
Npass
NPC112619
Tcmid
4933
Sym Map
SMIT14952
Pub Chem
5316454
Tcmbank
TCMBANKIN004664TCMBANKIN019171
Etcm Ingredient
(-)-dehydrojinkoh-eremol
Itcmdb Generated
ITX-INGREDIENT-6CACC753A9DEITX-INGREDIENT-A8D1A08E5EAA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.375
Jx
2.29151
Jy
2.30931
Bic
0.7945
Cic
0.625
Phi
2.77779
Sic
0.84375
Log D
3.221
Sc 0
16
Sc 1
17
Sc 2
27
Type
Other ingredients
Alog P
3.221
Chi 0
11.9747
Chi 1
7.33817
Chi 2
7.87911
In Ch I
InChI=1S/C15H24O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h5,7-8,11,13,16H,6,9-10H2,1-4H3
Mol Wt
220.356
Pmi X
63.2012
Energy
1.79
Sc 3 C
11
Sc 3 P
34
Smiles
C1([H])=C([H])C(=C([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])C2([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H]
Zagreb
88
37 Flag
37
Chi 3 C
2.55159
Chi 3 P
6.02268
Chi V 0
10.9553
Chi V 1
6.43378
Chi V 2
6.40646
C Count
15
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
2.20415
Mol Log P
3.696000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.549
Chi 3 Ch
0
Dipole X
-1.16981
Dipole Y
-0.06951
Dipole Z
0.24895
Iac Mean
1.10586
In Ch Ikey
WINATCPPCIWJCQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.512
Chi V 3 C
1.82957
Chi V 3 P
4.82596
Es Sum D O
0
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
0
Hbd Count
0
Iac Total
44.2347
Jurs Rasa
0.89867
Jurs Rncg
0.39235
Jurs Rncs
15.3865
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.10132
Jurs Sasa
387.013
Jurs Tasa
347.798
Jurs Tpsa
39.2155
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
57.7997
Shadow Xz
43.0283
Shadow Yz
32.2059
Shadow Nu
1.60707
Tcm Name2
Aquilaria agallocha
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-dehydrojinkoh-eremol.mol2
Chi V 3 Ch
0
Dipole Mag
1.19802
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
10.186
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
3.73115
Kappa 3 Am
2.00949
Num Hdonors
1
Num Chains
5
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
0
Es Sum Dds N
0
Es Sum Ds Ch
6.932
Es Sum Dss C
1.492
Es Sum S Ch3
8.598
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-387.013
Jurs Dpsa 3
33.0992
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.99405
Jurs Fnsa 3
-0.08553
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
387.013
Jurs Pnsa 2
-384.71
Jurs Pnsa 3
-33.0992
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
149.779
Jurs Wnsa 2
-148.888
Jurs Wnsa 3
-12.8098
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
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
3.311
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.086
Es Sum Sss Nh
0
Es Sum Ssss C
-0.275
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.221
Admet Ext Ppb
1.24936
Drug Likeness
0.714
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
3
Es Count Dss C
1
Es Count S Ch3
4
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
2.10638
Shadow Xyfrac
0.66892
Shadow Xzfrac
0.6013
Shadow Yzfrac
0.59899
Strain Energy
1.47
Es Count Ss Ch2
3
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
220.183
Molecular Sasa
413.763
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7237
Shadow Ylength
8.05751
Shadow Zlength
6.67283
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CC=CC2=CCC(CC12C)C(C)(C)O
Molecular Savol
353.9
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.53095
Admet Solubility
-3.711
Canonical Smiles
CC1CC=CC2=CCC(CC12C)C(C)(C)O
Minimized Energy
0.32
Molecular Weight
220.180
Molecular Volume
210.6
Molecular Weight
220.35
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.186
Admet Ext Hepatotoxic
-4.30233
Admet Unknown Alog P98
0
Molecular Surface Area
266.59
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
0.126
Admet Ext Ppb Applicability#Md
9.30532
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.49433
Admet Ext Ppb Applicability#Mdpvalue
0.988736
Molecular Fractional Polar Surface Area
0.075
Admet Ext Hepatotoxic Applicability#Md
10.9974
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.229353
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006249
Quantitative Estimate Of Drug Likeness（Qed）
0.714