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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14153
- Core Entity Id
- 18900
- Source Entity Count
- 1
- Preferred Name
- Guaiol
- Name En
- Pubchem Id
- 227829
- Smiles Canonical
- C[C@H]1CC[C@@H](C(C)(C)O)CC2=C1CC[C@@H]2C
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- TWVJWDMOZJXUID-SDDRHHMPSA-N
- Inchi
- InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
- Cas Id
- 489-86-1
- Ob Score
- 38.7686
- 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
- 216.4300
- Alogp
- 3.9050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Champacol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Champacol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guaiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guaiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guaiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guaiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Guaiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苍术(茅苍术); 柠檬; 厚朴; 羌活; 桉叶; 独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU; NING MENG; HOU PO; QIANG HUO; AN YE; DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes; Lemon; Officinal Magnolia; Incised Notopterygium; Eucalyptus Leaf; Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Guaiol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Guaiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,6S,10S)-6,10,alpha,alpha-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-Guaiol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
29242_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
38730A
Role
alias
Source
TCMBank
Preferred
No
Name
448575_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
489-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
489-86-1
Role
alias
Source
TCMBank
Preferred
No
Name
5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha.,5.alpha.,8.alpha.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
50900_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003320
Role
alias
Source
TCMBank
Preferred
No
Name
C09676
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5552
Role
alias
Source
TCMBank
Preferred
No
Name
Champaca camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Champaca camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Champaca camphor
Role
alias
Source
TCMBank
Preferred
No
Name
Champacol
Role
alias
Source
TCMBank
Preferred
No
Name
Champacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Champacol
Role
alias
Source
HERB_v2
Preferred
No
Name
Guai-1(5)-en-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Guai-1(5)-en-11-ol
Role
alias
Source
TCMBank
Preferred
No
Name
Guai-1(5)-en-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaiac alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiac alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaiac alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio3_002822
Role
alias
Source
TCMBank
Preferred
No
Name
NSC19941
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18965701
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1800009
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001870
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-I7WP008A91
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I7WP008A91
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Champacol苍术(茅苍术); 柠檬; 厚朴; 羌活; 桉叶; 独活CANG ZHU; NING MENG; HOU PO; QIANG HUO; AN YE; DU HUOSwordlike Atractylodes; Lemon; Officinal Magnolia; Incised Notopterygium; Eucalyptus Leaf; Doubleteeth Pubescent Angelica(-)-Guaiol(3R,6S,10S)-6,10,alpha,alpha-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol(−)-Guaiol2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol29242_FLUKA38730A448575_ALDRICH489-86-15-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha.,5.alpha.,8.alpha.)]-50900_FLUKABSPBio_003320C09676CHEBI:5552Champaca camphorGuai-1(5)-en-11-olGuaiac alcoholKBio3_002822NSC19941SCHEMBL18965701SPECTRUM1800009Spectrum3_001870UNII-I7WP008A91[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol
Cross References
Trusted external identifiers retained for this final record.
Cas
489-86-1
Hit
C0683
Herb
HBIN020213HBIN028476
Npass
NPC104569NPC192962
Tcmid
32866363389043
Tcmsp
MOL000171
Sym Map
SMIT02826SMIT15693
Tcm Id
22819228203890
Pub Chem
22782972607
Tcmbank
TCMBANKIN032653TCMBANKIN038563TCMBANKIN052076
Etcm Ingredient
Guaiol
Itcmdb Generated
ITX-INGREDIENT-31CE00E0B0C3ITX-INGREDIENT-BDA7A9642E50ITX-INGREDIENT-E4E1512C73E3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03063
Jx
2.21708
Jy
2.23489
Bic
0.72678
Cic
0.96936
Phi
3.17594
Sic
0.75765
Log D
3.905
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
3.905
Chi 0
11.9223
Chi 1
7.39286
Chi 2
7.73562
In Ch I
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
Mol Wt
222.372
Pmi X
86.0388
Energy
22.54
Sc 3 C
9
Sc 3 P
32
Smiles
C12=C(C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])[C@@]([H])(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]CC1CCC(CC2=C1CCC2C)C(C)(C)O
Zagreb
86
Chi 3 C
2.25393
Chi 3 P
5.71898
Chi V 0
11.2148
Chi V 1
6.83443
Chi V 2
6.5233
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.48828
Mol Log P
3.920000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.239
Chi 3 Ch
0
Dipole X
-0.93736
Dipole Y
0.66052
Dipole Z
0.28411
Iac Mean
1.0872
In Ch Ikey
TWVJWDMOZJXUID-SDDRHHMPSA-N
Is Chiral
0
Ob Score
38.76858938.7685894538.769
Suppress
1
Tcm Name
苍术苍术(茅苍术); 柠檬; 厚朴; 羌活; 桉叶; 独活
Admet Bbb
0.724
Chi V 3 C
1.52719
Chi V 3 P
4.86239
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.91292
Jurs Rncg
0.40511
Jurs Rncs
14.0638
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.08707
Jurs Sasa
398.695
Jurs Tasa
363.98
Jurs Tpsa
34.7154
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
60.2158
Shadow Xz
41.9763
Shadow Yz
35.5776
Shadow Nu
1.96063
Tcm Name2
CANG ZHUCANG ZHU; NING MENG; HOU PO; QIANG HUO; AN YE; DU HUO
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3590.mol2
Reference
266026605398
Chi V 3 Ch
0
Dipole Mag
1.18137
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
10.237
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
4.17726
Kappa 3 Am
2.37206
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
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
0
Es Sum Dss C
3.427
Es Sum S Ch3
8.697
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-398.695
Jurs Dpsa 3
29.2068
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.96275
Jurs Fnsa 3
-0.07326
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
398.695
Jurs Pnsa 2
-383.841
Jurs Pnsa 3
-29.2068
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
158.958
Jurs Wnsa 2
-153.036
Jurs Wnsa 3
-11.6446
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Swordlike Atractylodes Swordlike Atractylodes; Lemon; Officinal Magnolia; Incised Notopterygium; Eucalyptus Leaf; Doubleteeth Pubescent Angelica
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
6.248
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.981
Es Sum Sss Nh
0
Es Sum Ssss C
-0.51
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.905
Admet Ext Ppb
1.1011
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
0
Es Count Dss C
2
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
2.06042
Shadow Xyfrac
0.63973
Shadow Xzfrac
0.71626
Shadow Yzfrac
0.74107
Strain Energy
5.63
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
424.626
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7192
Shadow Ylength
8.78114
Shadow Zlength
5.4672
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
Molecular Savol
359.268
Molecule Weight
222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.77052
Admet Solubility
-4.261
Canonical Smiles
CC1CCC(CC2=C1CCC2C)C(C)(C)O
Herb Alias Names
Guaiol489-86-1(-)-GuaiolGuaiac alcoholChampaca camphorGuai-1(5)-en-11-olGUAIOL(-)2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-olUNII-I7WP008A91
Minimized Energy
16.91
Molecular Weight
222.200
Molecular Volume
216.43
Molecular Weight
222.366222.37
Molecule Formula
C15H26O
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
Link Ingredient Id
2826.0
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
-3.532
Admet Ext Hepatotoxic
-2.86681
Admet Unknown Alog P98
0
Molecular Surface Area
264.88
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
0.122
Admet Ext Ppb Applicability#Md
8.01198
Fda Maximum Daily Dose (Fdamdd)
0.266
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1184
Admet Ext Ppb Applicability#Mdpvalue
0.999986
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
8.56346
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002279
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.67549
Quantitative Estimate Of Drug Likeness（Qed）
0.667