Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23355
- Core Entity Id
- 29144
- Source Entity Count
- 1
- Preferred Name
- Juncenolided
- Name En
- Pubchem Id
- 9986760
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C31H40O15
- Molecular Weight
- 652.6460
- Inchikey
- JVIRBPVSPYFSOL-QPIYFKDLSA-N
- Inchi
- InChI=1S/C31H40O15/c1-14-28(37)46-22-11-20(12-39-8)9-10-21(41-15(2)32)29(7)24(27(31(14,22)38)45-19(6)36)30(13-40-30)26(44-18(5)35)23(42-16(3)33)25(29)43-17(4)34/h9-11,14,21-27,38H,12-13H2,1-8H3/b10-9-,20-11+/t14-,21-,22-,23+,24+,25-,26+,27-,29+,30-,31-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\COC)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4852
- Num H Donors
- 1
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
JuncenolideD
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncenolided
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juncenolided
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
juncenolided
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031642
Tcmid
11949
Pub Chem
9986760
Tcmbank
TCMBANKIN039405
Etcm Ingredient
JuncenolideD
Itcmdb Generated
ITX-INGREDIENT-D2FB3517EF95
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O15/c1-14-28(37)46-22-11-20(12-39-8)9-10-21(41-15(2)32)29(7)24(27(31(14,22)38)45-19(6)36)30(13-40-30)26(44-18(5)35)23(42-16(3)33)25(29)43-17(4)34/h9-11,14,21-27,38H,12-13H2,1-8H3/b10-9-,20-11+/t14-,21-,22-,23+,24+,25-,26+,27-,29+,30-,31-/m0/s1
Mol Wt
652.6460000000003
Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Mol Log P
0.4852000000000032
In Ch Ikey
JVIRBPVSPYFSOL-QPIYFKDLSA-N
Mol2 Path
/TCM_database/2007_3d_all/11952.mol2
Reference
4680
Num Hdonors
1
Drug Likeness
0.226
Num Hacceptors
15
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\COC)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Molecular Weight
650.220
Molecular Formula
C31H38O15
Molecular Formula
C31H40O15
Molecular Formula
C31H40O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.818
Quantitative Estimate Of Drug Likeness（Qed）
0.223