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
- 23356
- Core Entity Id
- 29145
- Source Entity Count
- 1
- Preferred Name
- Juncenolide f
- Name En
- Pubchem Id
- 12148654
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C(C)C)(C(CC(C34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C33H47ClO12
- Molecular Weight
- 671.1800
- Inchikey
- IJQCSFBIIWHBTP-MNBMMPPUSA-N
- Inchi
- InChI=1S/C33H47ClO12/c1-15(2)12-24(37)44-23-13-22(42-19(7)35)31(9)21(45-29(38)16(3)4)11-10-17(5)25(34)27-33(40,18(6)30(39)46-27)28(43-20(8)36)26(31)32(23)14-41-32/h15-16,18,21-23,25-28,40H,5,10-14H2,1-4,6-9H3/t18-,21-,22-,23+,25-,26+,27-,28-,31-,32+,33+/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]2[C@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C(C)C)([C@H](C[C@H]([C@]34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4207
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juncenolide F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Juncenolide F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncenolide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juncenolide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灯心柳珊瑚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG XIN LIU SHAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gorgonian Junceella juncea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灯心柳珊瑚DENG XIN LIU SHAN HUGorgonian Junceella juncea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031643
Tcmid
11950
Pub Chem
12148654
Tcmbank
TCMBANKIN043362
Etcm Ingredient
Juncenolide F
Itcmdb Generated
ITX-INGREDIENT-1BC6A837C158
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H47ClO12/c1-15(2)12-24(37)44-23-13-22(42-19(7)35)31(9)21(45-29(38)16(3)4)11-10-17(5)25(34)27-33(40,18(6)30(39)46-27)28(43-20(8)36)26(31)32(23)14-41-32/h15-16,18,21-23,25-28,40H,5,10-14H2,1-4,6-9H3/t18-,21-,22-,23+,25-,26+,27-,28-,31-,32+,33+/m0/s1
Mol Wt
671.1800000000003
Mol Log P
3.420700000000002
In Ch Ikey
IJQCSFBIIWHBTP-MNBMMPPUSA-N
Tcm Name
灯心柳珊瑚
Tcm Name2
DENG XIN LIU SHAN HU
Mol2 Path
/TCM_database/2007_3d_all/11953.mol2
Reference
2539
Num Hdonors
1
Tcm Name En
Gorgonian Junceella juncea
Drug Likeness
0.138
Num Hacceptors
12
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C(C)C)([C@H](C[C@H]([C@]34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C(C)C)(C(CC(C34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
Molecular Weight
670.280
Molecular Weight
671.2 g/mol
Molecular Formula
C33H47ClO12
Molecular Formula
C33H47ClO12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.324
Quantitative Estimate Of Drug Likeness（Qed）
0.138