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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10335
- Core Entity Id
- 14649
- Source Entity Count
- 1
- Preferred Name
- Alpha-eudesmo
- Name En
- Pubchem Id
- 92762
- Smiles Canonical
- CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- FCSRUSQUAVXUKK-VNHYZAJKSA-N
- Inchi
- InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1
- Isomeric Smiles
- CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C
- Cas Id
- 473-16-5
- Ob Score
- 25.0190
- Mol Logp
- 3.9200
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6670
- Polar Surface Area
- 20.2300
- Molecular Volume
- 214.7100
- Alogp
- 3.6650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Eudesmol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-eudesmo
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-eudesmo
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-eudesmol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-eudesmol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Eudesmol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Eudesmol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
葶苈子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Descurainia sophia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
TING LI ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-|A-Eudesmol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((2R,4AR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((2R,4AR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aR,8aR)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aR,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aR,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
473-16-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-16-5
Role
alias
Source
HERB_v2
Preferred
No
Name
473-16-5
Role
alias
Source
TCMBank
Preferred
No
Name
75684-39-8
Role
alias
Source
TCMBank
Preferred
No
Name
92480-60-9
Role
alias
Source
TCMBank
Preferred
No
Name
A-Eudesmol
Role
alias
Source
HERB_v2
Preferred
No
Name
C09663
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10278
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10278
Role
alias
Source
itcmdb_public
Preferred
No
Name
SZ9QGL7BOX
Role
alias
Source
itcmdb_public
Preferred
No
Name
SZ9QGL7BOX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SZ9QGL7BOX
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SZ9QGL7BOX
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Eudesmol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Eudesmol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-eudesmol
Role
alias
Source
TCMBank
Preferred
No
Name
eudesm-3-en-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
eudesm-3-en-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
α-eudesmol
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-Eudesmol苍术葶苈子CANG ZHUDescurainia sophiaSwordlike AtractylodesTING LI ZI(-)-|A-Eudesmol(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol2-((2R,4AR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)propan-2-ol2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aR,8aR)-2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol473-16-575684-39-892480-60-9A-EudesmolC09663CHEBI:10278SZ9QGL7BOXUNII-SZ9QGL7BOXeudesm-3-en-11-olα-eudesmol9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)
Cross References
Trusted external identifiers retained for this final record.
Cas
473-16-5
Herb
HBIN015509HBIN015510
Npass
NPC190036NPC253528
Tcmid
25742337517512
Tcmsp
MOL004713
Sym Map
SMIT06578SMIT15351
Tcm Id
175506926
Pub Chem
92762
Tcmbank
TCMBANKIN048392TCMBANKIN055945TCMBANKIN060032
Etcm Ingredient
alpha-Eudesmol
Itcmdb Generated
ITX-INGREDIENT-4ABC40409679ITX-INGREDIENT-D463F232A5BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02439
Jx
2.17073
Jy
2.18786
Bic
0.72528
Cic
0.9756
Phi
2.9425
Sic
0.75609
Log D
3.665
Sc 0
16
Sc 1
17
Sc 2
27
Type
Other ingredients
Alog P
3.665
Chi 0
11.9747
Chi 1
7.32813
Chi 2
7.96736
In Ch I
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1
Mol Wt
222.372
Pmi X
66.891368.0375
Energy
1.23
Sc 3 C
11
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(O[H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])[C@]2([H])C(C([H])([H])[H])=C1[H]CC1=CCCC2(C1CC(CC2)C(C)(C)O)C[C@@]1([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
88
37 Flag
37
Chi 3 C
2.6665
Chi 3 P
5.81652
Chi V 0
11.2148
Chi V 1
6.7184
Chi V 2
6.81839
C Count
15
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
2.33976
Mol Log P
3.920000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.432
Chi 3 Ch
0
Dipole X
-1.257251.25819
Dipole Y
-0.275710.28711
Dipole Z
-0.30232-0.31648
Iac Mean
1.0872
In Ch Ikey
FCSRUSQUAVXUKK-VNHYZAJKSA-N
Is Chiral
0
Ob Score
25.01925.01900325.01900305
Suppress
0
Tcm Name
苍术葶苈子
Admet Bbb
0.649
Chi V 3 C
1.98613
Chi V 3 P
5.15587
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
45.6625
Jurs Rasa
0.912420.91358
Jurs Rncg
0.39433
Jurs Rncs
13.351413.5204
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.086410.08757
Jurs Sasa
391.504391.8
Jurs Tasa
357.217357.942
Jurs Tpsa
33.858234.2868
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
59.512559.5558
Shadow Xz
43.065743.3937
Shadow Yz
31.441831.4758
Shadow Nu
1.982182.00572
Tcm Name2
CANG ZHUDescurainia sophia
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2966.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/葶苈子/Descurainia sophia/Structure/alpha-eudesmol.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
1.325451.32547
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
10.183
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
3.87022
Kappa 3 Am
2.2292
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
2.415
Es Sum Dss C
1.572
Es Sum S Ch3
8.688
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-391.504-391.8
Jurs Dpsa 3
29.295429.421
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.9891
Jurs Fnsa 3
-0.07478-0.07515
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
391.504391.8
Jurs Pnsa 2
-387.236-387.528
Jurs Pnsa 3
-29.2954-29.421
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
153.275153.507
Jurs Wnsa 2
-151.604-151.834
Jurs Wnsa 3
-11.4779-11.5184
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Swordlike Atractylodes TING LI ZI
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
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
6.267
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.192
Es Sum Sss Nh
0
Es Sum Ssss C
0.013
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.665
Admet Ext Ppb
0.037016
Drug Likeness
0.667
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
1
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
26
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.734152.05122
Shadow Xyfrac
0.649650.65051
Shadow Xzfrac
0.698970.70089
Shadow Yzfrac
0.681970.68792
Strain Energy
0.720.74
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
222.198
Molecular Sasa
420.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.093111.1014
Shadow Ylength
8.247098.25775
Shadow Zlength
5.534825.59639
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C
Molecular Savol
356.186
Molecule Weight
222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.7283
Admet Solubility
-4.097
Canonical Smiles
CC1=CCCC2(C1CC(CC2)C(C)(C)O)C
Herb Alias Names
alpha-Eudesmol473-16-5eudesm-3-en-11-olSZ9QGL7BOXUNII-SZ9QGL7BOX(-)-|A-EudesmolCHEBI:102782-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aR,8aR)-(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol2-((2R,4AR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)propan-2-ol
Minimized Energy
0.490.51
Molecular Weight
222.200
Molecular Volume
214.71215.06
Molecular Weight
222.366222.37
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
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
-4.284
Admet Ext Hepatotoxic
-4.60945
Admet Unknown Alog P98
0
Molecular Surface Area
273.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.124
Admet Ext Ppb Applicability#Md
8.39145
Fda Maximum Daily Dose (Fdamdd)
0.112
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.42019
Admet Ext Ppb Applicability#Mdpvalue
0.999852
Molecular Fractional Polar Surface Area
0.074
Admet Ext Hepatotoxic Applicability#Md
8.43998
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.250481
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.731506
Quantitative Estimate Of Drug Likeness（Qed）
0.667