Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14720
- Core Entity Id
- 19525
- Source Entity Count
- 1
- Preferred Name
- Sabinol
- Name En
- Sabinol
- Pubchem Id
- 12315159
- Smiles Canonical
- CC(C)C12CC1C(=C)C(C2)O
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- MDFQXBNVOAKNAY-BBBLOLIVSA-N
- Inchi
- InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1
- Isomeric Smiles
- CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O
- Cas Id
- Ob Score
- 70.8480
- Mol Logp
- 1.9695
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5690
- Polar Surface Area
- 20.2300
- Molecular Volume
- 145.4300
- Alogp
- 1.8240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sabinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis-sabinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-sabinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sabinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sabinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sabinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sabinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
cis-sabinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sabinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
肖乳香;萧如香;叉子圆柏;臭柏;愁白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO RU XIANG;CHA ZI YUAN BAI;CHOU BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BraziIian Peppertree;Savin juniper ;Savin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-cis-Sabinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-cis-Sabinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
40873MPA3A
Role
alias
Source
HERB_v2
Preferred
No
Name
40873MPA3A
Role
alias
Source
itcmdb_public
Preferred
No
Name
471-16-9
Role
alias
Source
HERB_v2
Preferred
No
Name
471-16-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, (1S,3R,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, (1S,3R,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-436-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-436-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Sabinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sabinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Thuj-4(10)-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thuj-4(10)-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-40873MPA3A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-40873MPA3A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cis-sabinol肖乳香;萧如香;叉子圆柏;臭柏;愁白XIAO RU XIANG;CHA ZI YUAN BAI;CHOU BAIBraziIian Peppertree;Savin juniper ;Savin(+)-cis-Sabinol(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol40873MPA3A471-16-9Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, (1S,3R,5S)-EINECS 207-436-2Thuj-4(10)-en-3-olUNII-40873MPA3A
Cross References
Trusted external identifiers retained for this final record.
Cas
471-16-9
Herb
HBIN020927HBIN042729
Npass
NPC11922NPC38992
Tcmid
19086
Tcmsp
MOL005794
Sym Map
SMIT07503
Tcm Id
1327249755298
Pub Chem
12315159426264274262642856426094147
Tcmbank
TCMBANKIN008014TCMBANKIN031074TCMBANKIN054320
Etcm Ingredient
Sabinol
Itcmdb Generated
ITX-INGREDIENT-509A71974CF4ITX-INGREDIENT-A8125A36521B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.17846
Jy
2.20278
Bic
0.76892
Cic
0.61408
Phi
1.26485
Sic
0.82249
Log D
1.824
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.824
Chi 0
8.22361
Chi 1
5.07702
Chi 2
5.239
In Ch I
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1
Mol Wt
152.237
Pmi X
32.7647
Energy
64.44
Sc 3 C
8
Sc 3 P
27
Smiles
CC(C)C12CC1C(=C)C(C2)O[C@@]1([H])(C(=C([H])[H])[C@]([H])(O[H])C2([H])[H])[C@]2(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
Zagreb
64
Chi 3 C
1.35905
Chi 3 P
4.35824
Chi V 0
7.30058
Chi V 1
4.44475
Chi V 2
4.43941
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.87791
Mol Log P
1.9695
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
45.164
Chi 3 Ch
0.20412
Dipole X
-0.31962
Dipole Y
-0.10202
Dipole Z
0.31168
Iac Mean
1.15417
In Ch Ikey
MDFQXBNVOAKNAY-BBBLOLIVSA-N
Is Chiral
0
Ob Score
70.84870.84839270.84839236
Suppress
0
Tcm Name
肖乳香;萧如香;叉子圆柏;臭柏;愁白
Admet Bbb
0.08
Chi V 3 C
1.12425
Chi V 3 P
3.51271
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
0
Hbd Count
1
Iac Total
31.1627
Jurs Rasa
0.85444
Jurs Rncg
0.49765
Jurs Rncs
23.0352
Jurs Rpcg
1
Jurs Rpcs
12.5594
Jurs Rpsa
0.14555
Jurs Sasa
318.004
Jurs Tasa
271.717
Jurs Tpsa
46.2871
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
43.9896
Shadow Xz
32.642
Shadow Yz
23.3486
Shadow Nu
1.72284
Tcm Name2
XIAO RU XIANG;CHA ZI YUAN BAI;CHOU BAI
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/7434.mol2
Reference
6, 658
Chi V 3 Ch
0.20412
Dipole Mag
0.45794
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
9.513
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.35453
Kappa 2 Am
1.89181
Kappa 3 Am
0.80673
Num Hdonors
1
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
3.935
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.096
Es Sum S Ch3
4.51
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-292.885
Jurs Dpsa 3
33.8944
Jurs Fnsa 1
0.9605
Jurs Fnsa 2
-0.75018
Jurs Fnsa 3
-0.1036
Jurs Fpsa 1
0.03949
Jurs Fpsa 2
0.00298
Jurs Fpsa 3
0.00298
Jurs Pnsa 1
305.445
Jurs Pnsa 2
-238.559
Jurs Pnsa 3
-32.9447
Jurs Ppsa 1
12.5594
Jurs Ppsa 3
0.94968
Jurs Wnsa 1
97.1327
Jurs Wnsa 2
-75.8628
Jurs Wnsa 3
-10.4766
Jurs Wpsa 1
3.99392
Jurs Wpsa 3
0.302
Num Pi Bonds
0
Tcm Name En
BraziIian Peppertree;Savin juniper ;Savin
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
2.244
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.161
Es Sum Sss Nh
0
Es Sum Ssss C
0.454
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.824
Admet Ext Ppb
-2.81353
Drug Likeness
0.569
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
2
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
16
Num Ring Bonds
7
Organic Count
11
Rad Of Gyration
1.56979
Shadow Xyfrac
0.73517
Shadow Xzfrac
0.6723
Shadow Yzfrac
0.67227
Strain Energy
4.31
Es Count Ss Ch2
2
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
152.12
Molecular Sasa
307.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.14596
Shadow Ylength
6.54227
Shadow Zlength
5.30863
Admet Bbb Level
1
Isomeric Smiles
CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)O
Molecular Savol
263.179
Molecule Weight
152.26
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.70278
Admet Solubility
-2.108
Canonical Smiles
CC(C)C12CC1C(=C)C(C2)O
Herb Alias Names
(+)-cis-SabinolSabinol471-16-940873MPA3A(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-olBicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, (1S,3R,5S)-Thuj-4(10)-en-3-olUNII-40873MPA3AEINECS 207-436-2
Minimized Energy
60.13
Molecular Weight
152.120
Molecular Volume
145.43
Molecular Weight
152.23152.23 g/mol152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
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
-1.792
Admet Ext Hepatotoxic
-4.98929
Admet Unknown Alog P98
0
Molecular Surface Area
172.93
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
10.4723
Fda Maximum Daily Dose (Fdamdd)
0.348
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4737
Admet Ext Ppb Applicability#Mdpvalue
0.747463
Molecular Fractional Polar Surface Area
0.116
Admet Ext Hepatotoxic Applicability#Md
10.8163
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.055908
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010935
Quantitative Estimate Of Drug Likeness（Qed）
0.569