Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12771
- Core Entity Id
- 17366
- Source Entity Count
- 1
- Preferred Name
- Bisabolol oxide a
- Name En
- Pubchem Id
- 13092559
- Smiles Canonical
- CC1=CC[C@H]([C@]2(C)CC[C@@H](O)C(C)(C)O2)CC1
- Molecular Formula
- C15H26O2
- Molecular Weight
- 238.3710
- Inchikey
- WJHRAVIQWFQMKF-IPYPFGDCSA-N
- Inchi
- InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1
- Isomeric Smiles
- CC1=CC[C@H](CC1)[C@@]2(CC[C@@H](C(O2)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4414
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7090
- Polar Surface Area
- 29.4600
- Molecular Volume
- 226.7200
- Alogp
- 3.0070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bisabolol oxide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bisabolol oxide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisabolol oxide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisabolol oxide-A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
母菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mayweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
16AE65F94Y
Role
alias
Source
HERB_v2
Preferred
No
Name
16AE65F94Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
22567-36-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
22567-36-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BSBO cpd
Role
alias
Source
HERB_v2
Preferred
No
Name
BSBO cpd
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisabolol oxide I
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisabolol oxide I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisabololoxide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisabololoxide A
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisaboloxide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisaboloxide A
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 245-086-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 245-086-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-16AE65F94Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-16AE65F94Y
Role
alias
Source
HERB_v2
Preferred
No
Name
bisabolol oxide-a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bisabolol oxide-A母菊MU JUMayweed(3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol16AE65F94Y22567-36-8BSBO cpdBisabolol oxide IBisabololoxide ABisaboloxide AEINECS 245-086-2UNII-16AE65F94Y
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018582
Npass
NPC121875
Tcmid
241630664
Pub Chem
13092559
Tcmbank
TCMBANKIN028971TCMBANKIN041605
Etcm Ingredient
Bisabolol oxide A
Itcmdb Generated
ITX-INGREDIENT-0A4AFB7246ECITX-INGREDIENT-6FDD092FEF7E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
2.0506
Jy
2.10989
Bic
0.79605
Cic
0.70588
Phi
3.38987
Sic
0.8273
Log D
3.007
Sc 0
17
Sc 1
18
Sc 2
28
Alog P
3.007
Chi 0
12.6818
Chi 1
7.83395
Chi 2
8.2159
In Ch I
InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1
Mol Wt
238.371
Pmi X
67.4724
Energy
17.85
Sc 3 C
11
Sc 3 P
34
Smiles
C1([H])([H])C([H])([H])[C@@]([H])([C@@]2(C([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]
Zagreb
92
Chi 3 C
2.49019
Chi 3 P
6.34343
Chi V 0
11.623
Chi V 1
6.87257
Chi V 2
6.59442
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.7128
Mol Log P
3.441400000000002
Sc 3 Ch
0
Alog P Mr
71.022
Chi 3 Ch
0
Dipole X
-2.14043
Dipole Y
-1.37575
Dipole Z
-0.82302
Iac Mean
1.17475
In Ch Ikey
WJHRAVIQWFQMKF-IPYPFGDCSA-N
Is Chiral
0
Tcm Name
母菊
Admet Bbb
0.305
Chi V 3 C
1.71789
Chi V 3 P
4.71442
Es Sum D O
0
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
1
Hbd Count
1
Iac Total
50.5146
Jurs Rasa
0.91555
Jurs Rncg
0.31938
Jurs Rncs
9.7187
Jurs Rpcg
0.36959
Jurs Rpcs
0
Jurs Rpsa
0.08444
Jurs Sasa
413.643
Jurs Tasa
378.713
Jurs Tpsa
34.9296
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
57.0176
Shadow Xz
53.7661
Shadow Yz
34.5193
Shadow Nu
1.72112
Tcm Name2
MU JU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/923.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.67422
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
9.972
Es Sum Ss O
6.268
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1002
Kappa 2 Am
4.39901
Kappa 3 Am
2.57908
Num Hdonors
1
Num Chains
6
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
2.361
Es Sum Dss C
1.513
Es Sum S Ch3
8.477
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-387.558
Jurs Dpsa 3
28.6935
Jurs Fnsa 1
0.96846
Jurs Fnsa 2
-1.18287
Jurs Fnsa 3
-0.06677
Jurs Fpsa 1
0.03153
Jurs Fpsa 2
0.0076
Jurs Fpsa 3
0.0026
Jurs Pnsa 1
400.6
Jurs Pnsa 2
-489.282
Jurs Pnsa 3
-27.6163
Jurs Ppsa 1
13.0424
Jurs Ppsa 3
1.0772
Jurs Wnsa 1
165.705
Jurs Wnsa 2
-202.388
Jurs Wnsa 3
-11.4233
Jurs Wpsa 1
5.3949
Jurs Wpsa 3
0.44557
Num Pi Bonds
0
Tcm Name En
Mayweed
Admet Psa 2 D
29.745
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.406
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.286
Es Sum Sss Nh
0
Es Sum Ssss C
-0.456
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.007
Admet Ext Ppb
0.727746
Drug Likeness
0.709
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
2
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
2.18903
Shadow Xyfrac
0.60666
Shadow Xzfrac
0.66047
Shadow Yzfrac
0.63214
Strain Energy
1.99
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
238.193
Molecular Sasa
436.914
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8367
Shadow Ylength
7.94011
Shadow Zlength
6.87732
Admet Bbb Level
1
Isomeric Smiles
CC1=CC[C@H](CC1)[C@@]2(CC[C@@H](C(O2)(C)C)O)C
Molecular Savol
371.092
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21108
Admet Solubility
-3.66
Canonical Smiles
CC1=CCC(CC1)C2(CCC(C(O2)(C)C)O)C
Herb Alias Names
22567-36-8Bisabololoxide ABisaboloxide ABisabolol oxide IBSBO cpdUNII-16AE65F94Y16AE65F94Y(3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-olEINECS 245-086-2
Minimized Energy
15.86
Molecular Weight
238.190
Molecular Volume
226.72
Molecular Weight
238.366
Num Macro Chains
0
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.734
Admet Ext Hepatotoxic
-6.47019
Admet Unknown Alog P98
0
Molecular Surface Area
283.16
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
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
9.30366
Fda Maximum Daily Dose (Fdamdd)
0.788
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0799
Admet Ext Ppb Applicability#Mdpvalue
0.988806
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
10.9925
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.103972
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006347
Quantitative Estimate Of Drug Likeness（Qed）
0.709