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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28157
- Core Entity Id
- 34482
- Source Entity Count
- 1
- Preferred Name
- Obtusilactone
- Name En
- Pubchem Id
- 6442495
- Smiles Canonical
- C=CCCCCCCCCCC=C1C(C(=C)OC1=O)O
- Molecular Formula
- C17H26O3
- Molecular Weight
- 278.3920
- Inchikey
- OFUXNQJZVMQBJO-UGEDRFTOSA-N
- Inchi
- InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13-/t16-/m1/s1
- Isomeric Smiles
- C=CCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0411
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2840
- Polar Surface Area
- 46.5300
- Molecular Volume
- 259.3000
- Alogp
- 4.7440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Obtusilactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusilactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Obtusilactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
三钻风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN ZUAN FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3Z,4S)-3-Dodec-11-enylidene-4-hydroxy-5-methylidene-oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z,4S)-3-Dodec-11-enylidene-4-hydroxy-5-methylidene-oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-[(z)-11-dodecen-1-ylidene]-4,5-dihydro-4-hydroxy-5-methylenefuran-2(3h)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-[(z)-11-dodecen-1-ylidene]-4,5-dihydro-4-hydroxy-5-methylenefuran-2(3h)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
56799-51-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
56799-51-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510713
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510713
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-310420
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-310420
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoobtusilactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoobtusilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3E,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL490166
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoobutasilactone
Role
alias
Source
HERB_v2
Preferred
No
Name
樟木; 三钻风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG MU; SAN ZUAN FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Camphortree; Japanese Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三钻风SAN ZUAN FENGJapanese Spicebush(3Z,4S)-3-Dodec-11-enylidene-4-hydroxy-5-methylidene-oxolan-2-one(S)-3-[(z)-11-dodecen-1-ylidene]-4,5-dihydro-4-hydroxy-5-methylenefuran-2(3h)-one56799-51-0CHEMBL510713DB-310420Isoobtusilactone(3E,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-oneCHEMBL490166Isoobutasilactone樟木; 三钻风ZHANG MU; SAN ZUAN FENGCamphortree; Japanese Spicebush
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037673HBIN030988
Npass
NPC127118NPC209113
Tcmid
1589311563
Pub Chem
64424955318618
Tcmbank
TCMBANKIN038591TCMBANKIN014974TCMBANKIN056245
Etcm Ingredient
ObtusilactoneIsoobtusilactone
Itcmdb Generated
ITX-INGREDIENT-331FA743B926ITX-INGREDIENT-E6C80FBCEDB1ITX-INGREDIENT-79481E1F3BAB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.13935
Jx
1.98362
Jy
2.04663
Bic
0.6847
Cic
1.18257
Phi
8.15563
Sic
0.72637
Log D
4.744
Sc 0
20
Sc 1
20
Sc 2
24
Alog P
4.744
Chi 0
14.7947
Chi 1
9.6639
Chi 2
7.68389
In Ch I
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13-/t16-/m1/s1
Mol Wt
278.392
Pmi X
40.6405
Energy
15.86
Sc 3 C
4
Sc 3 P
28
Smiles
C=CCCCCCCCCCC=C1C(C(=C)OC1=O)O
Zagreb
88
Chi 3 C
0.79993
Chi 3 P
5.93839
Chi V 0
12.2739
Chi V 1
7.56489
Chi V 2
5.25873
Kappa 1
18.05
Kappa 2
10.6875
Kappa 3
7.02551
Mol Log P
4.041100000000004
Sc 3 Ch
0
Alog P Mr
82.383
Chi 3 Ch
0
Dipole X
15.206
Dipole Y
-3.88289
Dipole Z
0.96223
Iac Mean
1.25284
In Ch Ikey
OFUXNQJZVMQBJO-UGEDRFTOSA-N
Is Chiral
0
Tcm Name
三钻风
Admet Bbb
0.568
Chi V 3 C
0.27288
Chi V 3 P
3.53568
Es Sum D O
11.368
Es Sum T N
0
E Adj Equ
211.744
E Adj Mag
268.078
Hba Count
2
Hbd Count
1
Iac Total
57.6307
Jurs Rasa
0.7919
Jurs Rncg
0.22573
Jurs Rncs
9.81978
Jurs Rpcg
0.51781
Jurs Rpcs
4.7525
Jurs Rpsa
0.20809
Jurs Sasa
548.687
Jurs Tasa
434.506
Jurs Tpsa
114.181
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
87.9572
Shadow Xz
68.5289
Shadow Yz
20.6011
Shadow Nu
5.21663
Tcm Name2
SAN ZUAN FENG
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/15902.mol2
Reference
1053, 1119
Chi V 3 Ch
0
Dipole Mag
15.7234
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
9.65
Es Sum Ss O
4.769
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8632
Kappa 2 Am
9.67272
Kappa 3 Am
6.21546
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
7.209
Es Sum Dds N
0
Es Sum Ds Ch
3.763
Es Sum Dss C
0.032
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-482.992
Jurs Dpsa 3
64.9844
Jurs Fnsa 1
0.94013
Jurs Fnsa 2
-1.58809
Jurs Fnsa 3
-0.10879
Jurs Fpsa 1
0.05986
Jurs Fpsa 2
0.03424
Jurs Fpsa 3
0.00964
Jurs Pnsa 1
515.839
Jurs Pnsa 2
-871.364
Jurs Pnsa 3
-59.6915
Jurs Ppsa 1
32.8476
Jurs Ppsa 3
5.29295
Jurs Wnsa 1
283.034
Jurs Wnsa 2
-478.106
Jurs Wnsa 3
-32.752
Jurs Wpsa 1
18.023
Jurs Wpsa 3
2.90417
Num Pi Bonds
0
Tcm Name En
Japanese Spicebush
Admet Psa 2 D
47.046
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
10.476
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.938
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
4.744
Admet Ext Ppb
-0.350766
Drug Likeness
0.284
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
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
5
Organic Count
20
Rad Of Gyration
4.75537
Shadow Xyfrac
0.55601
Shadow Xzfrac
0.74256
Shadow Yzfrac
0.67936
Strain Energy
5.82
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
278.188
Molecular Sasa
531.737
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.9415
Shadow Ylength
7.20966
Shadow Zlength
4.20605
Admet Bbb Level
1
Isomeric Smiles
C=CCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
Molecular Savol
458.799
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
2.11444
Admet Solubility
-4.018
Canonical Smiles
C=CCCCCCCCCCC=C1C(C(=C)OC1=O)O
Herb Alias Names
56799-51-0(3Z,4S)-3-Dodec-11-enylidene-4-hydroxy-5-methylidene-oxolan-2-oneCHEMBL510713(3Z,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-oneDB-310420(S)-3-[(z)-11-dodecen-1-ylidene]-4,5-dihydro-4-hydroxy-5-methylenefuran-2(3h)-one
Minimized Energy
10.04
Molecular Weight
278.190
Molecular Volume
259.3
Molecular Weight
278.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H26O3
Molecular Formula
C17H26O3
Molecular Formula
C17H26O3
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.616
Admet Ext Hepatotoxic
-9.6008
Admet Unknown Alog P98
0
Molecular Surface Area
316.67
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
11.8173
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7706
Admet Ext Ppb Applicability#Mdpvalue
0.139394
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
9.88495
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004803
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.114566
Quantitative Estimate Of Drug Likeness（Qed）
0.374