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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35981
- Core Entity Id
- 43183
- Source Entity Count
- 1
- Preferred Name
- Tulipinolide
- Name En
- Pubchem Id
- 5281504
- Smiles Canonical
- CC1=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C17H22O4
- Molecular Weight
- 290.3590
- Inchikey
- UPNVKIZABMRHNR-DUUXJKDPSA-N
- Inchi
- InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1
- Isomeric Smiles
- C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 3.0924
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4230
- Polar Surface Area
- 52.6000
- Molecular Volume
- 250.3800
- Alogp
- 3.1690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tulipinolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tulipinolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tulipinolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tulipinolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
24164-12-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
24164-12-3
Role
alias
Source
HERB_v2
Preferred
No
Name
24164-13-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
24164-13-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8alpha-acetoxycostunolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
8alpha-acetoxycostunolide
Role
alias
Source
HERB_v2
Preferred
No
Name
C09564
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09564
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9776
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9776
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90415129
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90415129
Role
alias
Source
HERB_v2
Preferred
No
Name
EPITULIPINOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
EPITULIPINOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
北美鹅掌楸;墨西哥蒿;蛇苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI E ZHANG QIU;MO XI GE HAO;Pyrethrum sp;SHE TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Poplar ;Mexico Wormwood* ;Conicum ConocephaIus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate24164-12-324164-13-48alpha-acetoxycostunolideC09564CHEBI:9776DTXSID90415129EPITULIPINOLIDE[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate北美鹅掌楸;墨西哥蒿;蛇苔BEI MEI E ZHANG QIU;MO XI GE HAO;Pyrethrum sp;SHE TAIYellow Poplar ;Mexico Wormwood* ;Conicum ConocephaIus*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047341
Tcmid
22087
Tcm Id
24167316
Pub Chem
5281504
Tcmbank
TCMBANKIN019588TCMBANKIN057504
Etcm Ingredient
Tulipinolide
Itcmdb Generated
ITX-INGREDIENT-5327901C1AA7ITX-INGREDIENT-A6FB267AC50F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.6178
Jx
2.30899
Jy
2.40985
Bic
0.76086
Cic
0.7745
Phi
4.90731
Sic
0.82366
Log D
3.169
Sc 0
21
Sc 1
22
Sc 2
31
Alog P
3.169
Chi 0
15.5686
Chi 1
9.87991
Chi 2
9.41181
In Ch I
InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1
Mol Wt
290.359
Pmi X
231.438
Energy
128.01
Sc 3 C
8
Sc 3 P
38
Smiles
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2
Zagreb
106
Chi 3 C
1.85819
Chi 3 P
6.84612
Chi V 0
12.8482
Chi V 1
7.28108
Chi V 2
5.87512
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
4.48753
Mol Log P
3.092400000000001
Sc 3 Ch
0
Alog P Mr
80.668
Chi 3 Ch
0
Dipole X
4.02497
Dipole Y
-2.83976
Dipole Z
-0.11169
Iac Mean
1.34267
In Ch Ikey
UPNVKIZABMRHNR-DUUXJKDPSA-N
Is Chiral
0
Tcm Name
北美鹅掌楸;墨西哥蒿;蛇苔
Admet Bbb
-0.004
Chi V 3 C
0.90632
Chi V 3 P
3.98292
Es Sum D O
23.249
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
4
Hbd Count
0
Iac Total
57.735
Jurs Rasa
0.74725
Jurs Rncg
0.18615
Jurs Rncs
1.47596
Jurs Rpcg
0.35314
Jurs Rpcs
2.98532
Jurs Rpsa
0.25274
Jurs Sasa
459.615
Jurs Tasa
343.45
Jurs Tpsa
116.164
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
81.651
Shadow Xz
38.4635
Shadow Yz
40.827
Shadow Nu
2.40558
Tcm Name2
BEI MEI E ZHANG QIU;MO XI GE HAO;Pyrethrum sp;SHE TAI
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/8696.mol2
Reference
5
Chi V 3 Ch
0
Dipole Mag
4.92718
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
0
Es Sum Ss O
10.86
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8611
Kappa 2 Am
6.49725
Kappa 3 Am
3.77143
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.838
Es Sum Dds N
0
Es Sum Ds Ch
4.125
Es Sum Dss C
1.967
Es Sum S Ch3
5.429
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-265.911
Jurs Dpsa 3
48.7882
Jurs Fnsa 1
0.78927
Jurs Fnsa 2
-1.32186
Jurs Fnsa 3
-0.09358
Jurs Fpsa 1
0.21072
Jurs Fpsa 2
0.17247
Jurs Fpsa 3
0.01257
Jurs Pnsa 1
362.763
Jurs Pnsa 2
-607.543
Jurs Pnsa 3
-43.0069
Jurs Ppsa 1
96.852
Jurs Ppsa 3
5.78122
Jurs Wnsa 1
166.731
Jurs Wnsa 2
-279.236
Jurs Wnsa 3
-19.7666
Jurs Wpsa 1
44.5146
Jurs Wpsa 3
2.65713
Num Pi Bonds
0
Tcm Name En
Yellow Poplar ;Mexico Wormwood* ;Conicum ConocephaIus*
Admet Psa 2 D
52.461
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.471
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.109
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.169
Admet Ext Ppb
0.67233
Drug Likeness
0.423
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
2
Es Count Dss C
5
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
14
Organic Count
21
Rad Of Gyration
2.53251
Shadow Xyfrac
0.59885
Shadow Xzfrac
0.67862
Shadow Yzfrac
0.7
Strain Energy
81.72
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
290.152
Molecular Sasa
494.041
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.5109
Shadow Ylength
11.845
Shadow Zlength
4.92395
Admet Bbb Level
2
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2
Molecular Savol
429.309
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82861
Admet Solubility
-4.455
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2
Herb Alias Names
24164-12-3EPITULIPINOLIDE(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate8alpha-acetoxycostunolideCHEBI:9776DTXSID9041512924164-13-4[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetateC09564
Minimized Energy
46.29
Molecular Weight
290.150
Molecular Volume
250.38
Molecular Weight
290.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.792
Admet Ext Hepatotoxic
-11.7339
Admet Unknown Alog P98
0
Molecular Surface Area
313.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
13.1804
Fda Maximum Daily Dose (Fdamdd)
0.219
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0181
Admet Ext Ppb Applicability#Mdpvalue
0.002971
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
10.4005
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.113896
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.034882
Quantitative Estimate Of Drug Likeness（Qed）
0.423