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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12451
- Core Entity Id
- 17008
- Source Entity Count
- 1
- Preferred Name
- Beta-isobiotol
- Name En
- Pubchem Id
- 5318513
- Smiles Canonical
- C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2C[C@@H](O)[C@H]3C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- BNZDSKXXGFTBJE-JIEOLVFBSA-N
- Inchi
- InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15?/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](CC2C13CCC(=C)C(C3)C2(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3858
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6200
- Polar Surface Area
- 20.2300
- Molecular Volume
- 206.1400
- Alogp
- 3.0070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Isobiotol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Isobiotol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-isobiotol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-isobiotol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Isobiotol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Isobiotol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
侧柏枝节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CE BAI ZHI JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Arborvitae Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
β-isobiotol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
侧柏枝节CE BAI ZHI JIEChinese Arborvitae Branchβ-isobiotol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018167
Npass
NPC237603
Tcmid
1125231329
Sym Map
SMIT19273
Pub Chem
5318513
Tcmbank
TCMBANKIN045107
Etcm Ingredient
beta-Isobiotol
Itcmdb Generated
ITX-INGREDIENT-E8076AB76B58
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.06504
Jy
2.07932
Bic
0.82393
Cic
0.5
Phi
1.98129
Sic
0.875
Log D
3.007
Sc 0
16
Sc 1
18
Sc 2
31
Type
Other ingredients
Alog P
3.007
Chi 0
11.7152
Chi 1
7.39351
Chi 2
7.93535
In Ch I
InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15?/m1/s1
Mol Wt
220.356
Pmi X
76.7213
Energy
78.46
Sc 3 C
13
Sc 3 P
47
Smiles
C1([H])([H])C([H])([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@@]13[C@]([H])(C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@](O[H])([H])[C@]3(C([H])([H])[H])[H]
Zagreb
98
Chi 3 C
2.29304
Chi 3 P
7.2676
Chi V 0
10.7921
Chi V 1
6.75121
Chi V 2
7.11379
Kappa 1
11.1111
Kappa 2
3.05931
Kappa 3
1.15346
Mol Log P
3.385800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.213
Chi 3 Ch
0
Dipole X
0.68723
Dipole Y
0.77646
Dipole Z
-0.4706
Iac Mean
1.10586
In Ch Ikey
BNZDSKXXGFTBJE-JIEOLVFBSA-N
Is Chiral
0
Suppress
0
Tcm Name
侧柏枝节
Admet Bbb
0.446
Chi V 3 C
2.05559
Chi V 3 P
6.43992
Es Sum D O
0
Es Sum T N
0
E Adj Equ
228.194
E Adj Mag
369.16
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.91162
Jurs Rncg
0.40064
Jurs Rncs
12.9641
Jurs Rpcg
1
Jurs Rpcs
18.356
Jurs Rpsa
0.08837
Jurs Sasa
366.147
Jurs Tasa
333.789
Jurs Tpsa
32.3581
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
53.219
Shadow Xz
41.0429
Shadow Yz
33.9225
Shadow Nu
1.54143
Tcm Name2
CE BAI ZHI JIE
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/4345.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.1387
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
10.185
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
2.92739
Kappa 3 Am
1.09297
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
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
4.294
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.478
Es Sum S Ch3
7.091
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-329.435
Jurs Dpsa 3
31.397
Jurs Fnsa 1
0.94986
Jurs Fnsa 2
-0.93097
Jurs Fnsa 3
-0.08287
Jurs Fpsa 1
0.05013
Jurs Fpsa 2
0.00288
Jurs Fpsa 3
0.00288
Jurs Pnsa 1
347.791
Jurs Pnsa 2
-340.871
Jurs Pnsa 3
-30.3413
Jurs Ppsa 1
18.356
Jurs Ppsa 3
1.0557
Jurs Wnsa 1
127.343
Jurs Wnsa 2
-124.809
Jurs Wnsa 3
-11.1094
Jurs Wpsa 1
6.72099
Jurs Wpsa 3
0.38654
Num Pi Bonds
0
Tcm Name En
Chinese Arborvitae Branch
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
4.787
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.862
Es Sum Sss Nh
0
Es Sum Ssss C
0.799
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.007
Admet Ext Ppb
-1.37555
Drug Likeness
0.62
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
13
Organic Count
16
Rad Of Gyration
1.66623
Shadow Xyfrac
0.65428
Shadow Xzfrac
0.64909
Shadow Yzfrac
0.64285
Strain Energy
27.19
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
385.764
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.87255
Shadow Ylength
8.23891
Shadow Zlength
6.40476
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@@H](CC2C13CCC(=C)C(C3)C2(C)C)O
Molecular Savol
327.498
Num Atom Classes
15
Num Bridge Bonds
9
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.120338
Admet Solubility
-3.865
Canonical Smiles
CC1C(CC2C13CCC(=C)C(C3)C2(C)C)O
Minimized Energy
51.27
Molecular Weight
220.180
Molecular Volume
206.14
Molecular Weight
220.35
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.571
Admet Ext Hepatotoxic
-5.70468
Admet Unknown Alog P98
0
Molecular Surface Area
249.69
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
0.135
Admet Ext Ppb Applicability#Md
8.38317
Fda Maximum Daily Dose (Fdamdd)
0.735
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3244
Admet Ext Ppb Applicability#Mdpvalue
0.999859
Molecular Fractional Polar Surface Area
0.081
Admet Ext Hepatotoxic Applicability#Md
8.08934
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.861162
Quantitative Estimate Of Drug Likeness（Qed）
0.620