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
- 23348
- Core Entity Id
- 29136
- Source Entity Count
- 1
- Preferred Name
- Junceellolide c
- Name En
- Pubchem Id
- 101235586
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(CCC34CO4)OC(=O)C)(C(C=CC(=C)C2Cl)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C26H33ClO10
- Molecular Weight
- 540.9930
- Inchikey
- GTHKEJRKRGQZPU-PWOPPRJBSA-N
- Inchi
- InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h7-8,13,17-22,32H,1,9-11H2,2-6H3/b8-7-/t13-,17-,18-,19-,20+,21-,22-,24-,25-,26-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@]([C@H](CC[C@]34CO4)OC(=O)C)([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9928
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Junceellolide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Junceellolide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Junceellolide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
junceellolide c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
121769-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
121769-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4741387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4741387
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0527534
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0527534
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54567
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54567
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10404
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10404
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
121769-82-2CHEMBL4741387CS-0527534DA-54567HY-N10404[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031635
Tcmid
11942
Pub Chem
10123558614264091
Tcmbank
TCMBANKIN037744
Etcm Ingredient
Junceellolide C
Itcmdb Generated
ITX-INGREDIENT-7F70167502ED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h7-8,13,17-22,32H,1,9-11H2,2-6H3/b8-7-/t13-,17-,18-,19-,20+,21-,22-,24-,25-,26-/m0/s1
Mol Wt
540.9930000000003
Smiles
CC1C(=O)OC2C1(C(C3C(C(CCC34CO4)OC(=O)C)(C(C=CC(=C)C2Cl)OC(=O)C)C)OC(=O)C)O
Mol Log P
1.992799999999999
In Ch Ikey
GTHKEJRKRGQZPU-PWOPPRJBSA-N
Mol2 Path
/TCM_database/2007_3d_all/11945.mol2
Reference
4680
Num Hdonors
1
Drug Likeness
0.245
Num Hacceptors
10
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@]([C@H](CC[C@]34CO4)OC(=O)C)([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(CCC34CO4)OC(=O)C)(C(C=CC(=C)C2Cl)OC(=O)C)C)OC(=O)C)O
Herb Alias Names
121769-82-2CHEMBL4741387HY-N10404DA-54567CS-0527534[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
Molecular Weight
540.180
Molecular Weight
541 g/mol
Molecular Formula
C26H33ClO10
Molecular Formula
C26H33ClO10
Molecular Formula
C26H33ClO10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.185
Quantitative Estimate Of Drug Likeness（Qed）
0.245