Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23282
- Core Entity Id
- 29062
- Source Entity Count
- 1
- Preferred Name
- Jolkinolide e
- Name En
- Pubchem Id
- 137795480
- Smiles Canonical
- CC1=C2C=C3CCC4C(CCCC4(C3CC2OC1=O)C)(C)C
- Molecular Formula
- C20H28O2
- Molecular Weight
- 300.4420
- Inchikey
- ZXEVPUOHSXARBR-VIPLHTEESA-N
- Inchi
- InChI=1S/C20H28O2/c1-12-14-10-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(14)22-18(12)21/h10,15-17H,5-9,11H2,1-4H3/t15-,16-,17-,20+/m1/s1
- Isomeric Smiles
- CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CCCC4(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8010
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jolkinolide E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jolkinolide E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jolkinolide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jolkinolide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
南大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jolkin Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
54494-34-7
Role
alias
Source
HERB_v2
Preferred
No
Name
54494-34-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761930
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761930
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0129772
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0129772
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64662
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64662
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8044
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8044
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7464
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7464
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
南大戟NAN DA JIJolkin Euphorbia(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one54494-34-7AKOS040761930CS-0129772DA-64662FS-8044HY-N7464
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031563
Tcmid
11890
Pub Chem
1377954805318716
Tcmbank
TCMBANKIN049969
Etcm Ingredient
Jolkinolide E
Itcmdb Generated
ITX-INGREDIENT-E203638532AB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O2/c1-12-14-10-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(14)22-18(12)21/h10,15-17H,5-9,11H2,1-4H3/t15-,16-,17-,20+/m1/s1
Mol Wt
300.442
Mol Log P
4.801000000000005
In Ch Ikey
ZXEVPUOHSXARBR-VIPLHTEESA-N
Tcm Name
南大戟
Tcm Name2
NAN DA JI
Mol2 Path
/TCM_database/2007_3d_all/11893.mol2
Reference
547, 1521
Num Hdonors
0
Tcm Name En
Jolkin Euphorbia
Drug Likeness
0.601
Num Hacceptors
2
Isomeric Smiles
CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CCCC4(C)C)C
Canonical Smiles
CC1=C2C=C3CCC4C(CCCC4(C3CC2OC1=O)C)(C)C
Herb Alias Names
54494-34-7(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-oneHY-N7464AKOS040761930FS-8044DA-64662CS-0129772
Molecular Weight
300.210
Molecular Weight
300.4 g/mol
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.910
Quantitative Estimate Of Drug Likeness（Qed）
0.688