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
- 23357
- Core Entity Id
- 29146
- Source Entity Count
- 1
- Preferred Name
- Juncenolide g
- Name En
- Pubchem Id
- 101364758
- Smiles Canonical
- CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C6C(O6)C(C2Cl)(O3)CO)OC(=O)C)C)OC(=O)C
- Molecular Formula
- C26H33ClO12
- Molecular Weight
- 572.9910
- Inchikey
- AFERLRDOQPGUOS-MNBRTMDYSA-N
- Inchi
- InChI=1S/C26H33ClO12/c1-10-22(32)38-21-17(27)25(8-28)19-15(37-19)18(35-12(3)30)23(5)14(34-11(2)29)6-7-24(9-33-24)16(23)20(36-13(4)31)26(10,21)39-25/h10,14-21,28H,6-9H2,1-5H3/t10-,14-,15-,16+,17+,18-,19+,20-,21-,23-,24-,25?,26+/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@@H]4[C@]([C@H](CC[C@]45CO5)OC(=O)C)([C@H]([C@H]6[C@@H](O6)C([C@@H]2Cl)(O3)CO)OC(=O)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4168
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juncenolide G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncenolide g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juncenolide g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
juncenolide g
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031644
Tcmid
11951
Pub Chem
101364758171120400
Tcmbank
TCMBANKIN049628
Etcm Ingredient
Juncenolide G
Itcmdb Generated
ITX-INGREDIENT-A57405491A44
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H33ClO12/c1-10-22(32)38-21-17(27)25(8-28)19-15(37-19)18(35-12(3)30)23(5)14(34-11(2)29)6-7-24(9-33-24)16(23)20(36-13(4)31)26(10,21)39-25/h10,14-21,28H,6-9H2,1-5H3/t10-,14-,15-,16+,17+,18-,19+,20-,21-,23-,24-,25?,26+/m0/s1
Mol Wt
572.9910000000002
Smiles
CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C6C(O6)C(C2Cl)(O3)CO)OC(=O)C)C)OC(=O)C
Mol Log P
0.4168000000000021
In Ch Ikey
AFERLRDOQPGUOS-MNBRTMDYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11954.mol2
Reference
2539
Num Hdonors
1
Drug Likeness
0.214
Num Hacceptors
12
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@@H]4[C@]([C@H](CC[C@]45CO5)OC(=O)C)([C@H]([C@H]6[C@@H](O6)C([C@@H]2Cl)(O3)CO)OC(=O)C)C)OC(=O)C
Canonical Smiles
CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C6C(O6)C(C2Cl)(O3)CO)OC(=O)C)C)OC(=O)C
Molecular Weight
572.170
Molecular Weight
573 g/mol
Molecular Formula
C26H33ClO12
Molecular Formula
C26H33ClO12
Molecular Formula
C26H33ClO12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.053
Quantitative Estimate Of Drug Likeness（Qed）
0.214