Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23278
- Core Entity Id
- 29058
- Source Entity Count
- 1
- Preferred Name
- Jolkinol a
- Name En
- Pubchem Id
- 129316723
- Smiles Canonical
- CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)C=C(C2=O)CO)C)OC(=O)C=CC5=CC=CC=C5
- Molecular Formula
- C27H34O6
- Molecular Weight
- 480.6010
- Inchikey
- ZLHWPIKKGZWBKR-HZHURJPVSA-N
- Inchi
- InChI=1S/C29H36O6/c1-17-15-29(34-22(31)11-10-18-8-6-5-7-9-18)23(24(17)32)26-28(4,35-26)13-12-20-21(27(20,2)3)14-19(16-30)25(29)33/h5-11,14,17,20-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,19-14-
- Isomeric Smiles
- CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)/C=C(\C2=O)/CO)C)OC(=O)/C=C/C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 3.7100
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3880
- Polar Surface Area
- 96.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jolkinol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jolkinol a'
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jolkinol a'
Role
preferred
Source
TCMBank
Preferred
Yes
Name
短柔毛大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN ROU MAO DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shortfluff Euphorbia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[3,4]cyclopropa[8,9]cycloundeca[1,2-b]oxiren-4a-yl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[3,4]cyclopropa[8,9]cycloundeca[1,2-b]oxiren-4a-yl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1a,1b,2,3,4,5,7a,8,8a,9,10,10a-Dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1a,1b,2,3,4,5,7a,8,8a,9,10,10a-Dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propanoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bS*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propanoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bS*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
62820-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
62820-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761928
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761928
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64661
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64661
Role
alias
Source
HERB_v2
Preferred
No
Name
[(10Z)-16-Hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(10Z)-16-Hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Jolkinol a'短柔毛大戟DUAN ROU MAO DA JIShortfluff Euphorbia*(Z)-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[3,4]cyclopropa[8,9]cycloundeca[1,2-b]oxiren-4a-yl cinnamate1a,1b,2,3,4,5,7a,8,8a,9,10,10a-Dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester2-Propanoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bS*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-62820-11-5AKOS040761928DA-64661[(10Z)-16-Hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031558HBIN031559
Tcmid
1188711888
Pub Chem
1293167236449904
Tcmbank
TCMBANKIN044631TCMBANKIN048693
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O6/c1-17-15-29(34-22(31)11-10-18-8-6-5-7-9-18)23(24(17)32)26-28(4,35-26)13-12-20-21(27(20,2)3)14-19(16-30)25(29)33/h5-11,14,17,20-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,19-14-
Mol Wt
480.6010000000002
Mol Log P
3.710000000000003
In Ch Ikey
ZLHWPIKKGZWBKR-OFTDCZQLSA-N
Tcm Name
短柔毛大戟
Tcm Name2
DUAN ROU MAO DA JI
Mol2 Path
/TCM_database/2007_3d_all/11890.mol2/TCM_database/2007_3d_all/11891.mol2
Reference
4949
Num Hdonors
2
Tcm Name En
Shortfluff Euphorbia*
Drug Likeness
0.388
Num Hacceptors
6
Isomeric Smiles
CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)/C=C(\C2=O)/CO)C)OC(=O)/C=C/C5=CC=CC=C5
Canonical Smiles
CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)C=C(C2=O)CO)C)OC(=O)C=CC5=CC=CC=C5
Herb Alias Names
62820-11-5(Z)-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[3,4]cyclopropa[8,9]cycloundeca[1,2-b]oxiren-4a-yl cinnamate[(10Z)-16-Hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (E)-3-phenylprop-2-enoate1a,1b,2,3,4,5,7a,8,8a,9,10,10a-Dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester2-Propanoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bS*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-AKOS040761928DA-64661
Molecular Weight
480.6 g/mol
Molecular Formula
C27H34O6
Molecular Formula
C27H34O6C29H36O6
Num Rotatable Bonds
4