Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23279
- Core Entity Id
- 29059
- Source Entity Count
- 1
- Preferred Name
- Jolkinol b
- Name En
- Pubchem Id
- 101316978
- Smiles Canonical
- CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)C=C(C2=O)C)C)OC(=O)C=CC5=CC=CC=C5
- Molecular Formula
- C29H36O5
- Molecular Weight
- 464.6020
- Inchikey
- OMBNGHNNZSKBRK-GFVMPMKXSA-N
- Inchi
- InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(31)18(2)16-29(23,25(17)32)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,31H,13-14,16H2,1-5H3/b12-11+,17-15-
- Isomeric Smiles
- CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)/C=C(\C2=O)/C)C)OC(=O)/C=C/C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 4.7376
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jolkinol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jolkinol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jolkinol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jolkinol b
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
1a,1b,2,3,4,5,7a,8,8a,9,10,10a,-Dodecahydro-2-hydroxy-3,6,7,7,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cyclounadec(1,2-b)oxiren-4a-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1a,1b,2,3,4,5,7a,8,8a,9,10,10a,-Dodecahydro-2-hydroxy-3,6,7,7,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cyclounadec(1,2-b)oxiren-4a-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bR*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bR*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
62820-12-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
62820-12-6
Role
alias
Source
HERB_v2
Preferred
No
Name
[(10Z)-16-Hydroxy-4,8,8,11,15-pentamethyl-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-4,8,8,11,15-pentamethyl-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.
南大戟NAN DA JIJolkin Euphorbia1a,1b,2,3,4,5,7a,8,8a,9,10,10a,-Dodecahydro-2-hydroxy-3,6,7,7,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cyclounadec(1,2-b)oxiren-4a-yl ester2-Propenoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bR*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-62820-12-6[(10Z)-16-Hydroxy-4,8,8,11,15-pentamethyl-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
HBIN031560
Tcmid
11889
Pub Chem
1013169786449905
Tcmbank
TCMBANKIN040371
Etcm Ingredient
Jolkinol B
Itcmdb Generated
ITX-INGREDIENT-A5BFDA3259BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(31)18(2)16-29(23,25(17)32)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,31H,13-14,16H2,1-5H3/b12-11+,17-15-
Mol Wt
464.6020000000002
Mol Log P
4.737600000000004
In Ch Ikey
OMBNGHNNZSKBRK-GFVMPMKXSA-N
Tcm Name
南大戟
Tcm Name2
NAN DA JI
Mol2 Path
/TCM_database/2007_3d_all/11892.mol2
Reference
1521, 4585
Num Hdonors
1
Tcm Name En
Jolkin Euphorbia
Drug Likeness
0.397
Num Hacceptors
5
Isomeric Smiles
CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)/C=C(\C2=O)/C)C)OC(=O)/C=C/C5=CC=CC=C5
Canonical Smiles
CC1CC2(C(C1O)C3C(O3)(CCC4C(C4(C)C)C=C(C2=O)C)C)OC(=O)C=CC5=CC=CC=C5
Herb Alias Names
62820-12-6[(10Z)-16-Hydroxy-4,8,8,11,15-pentamethyl-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-3,6,7,7,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cyclounadec(1,2-b)oxiren-4a-yl ester2-Propenoic acid, 3-phenyl-, 1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-4aH-cyclopenta(3,4)cyclopropa(8,9)cycloundec(1,2-b)oxiren-4a-yl ester, (1aS-(1aR*,1bR*,2R*,3R*,4aS*(E),6E,7aS*,8aR*,10aS*))-
Molecular Weight
464.260
Molecular Weight
464.6 g/mol
Molecular Formula
C29H36O5
Molecular Formula
C29H36O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.839
Quantitative Estimate Of Drug Likeness（Qed）
0.397