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
- 23347
- Core Entity Id
- 29135
- Source Entity Count
- 1
- Preferred Name
- Junceellin
- Name En
- Pubchem Id
- 185184
- Smiles Canonical
- CC1C(=O)OC2C13C(C4C(=C)CCC(C4(C(C(C(O3)C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C28H35ClO11
- Molecular Weight
- 583.0300
- Inchikey
- PXWWTSQKNXBHTK-PFCJEJOKSA-N
- Inchi
- InChI=1S/C28H35ClO11/c1-11-9-10-18(35-14(4)30)27(8)19(11)23(37-16(6)32)28-13(3)26(34)39-24(28)20(29)12(2)21(40-28)22(36-15(5)31)25(27)38-17(7)33/h13,18-25H,1-2,9-10H2,3-8H3/t13-,18-,19+,20-,21+,22-,23-,24-,25-,27-,28?/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@H]4C(=C)CC[C@@H]([C@@]4([C@H]([C@H]([C@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5620
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Junceellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junceellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
junceellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3aH-6,13a-Epoxybenzo(4,5)cyclodeca(1,2-b)furan-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5,12-bis(methylene)-, (1R,3aR,4S,6S,7S,8R,8aR,9S,12aS,13S,13aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3aH-6,13a-Epoxybenzo(4,5)cyclodeca(1,2-b)furan-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5,12-bis(methylene)-, (1R,3aR,4S,6S,7S,8R,8aR,9S,12aS,13S,13aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Chloro-1,8a-dimethyl-5,12-dimethylidene-2-oxotetradecahydro-3aH-6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-7,8,9,13-tetrayl tetraacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Chloro-1,8a-dimethyl-5,12-dimethylidene-2-oxotetradecahydro-3aH-6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-7,8,9,13-tetrayl tetraacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
92508-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
92508-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0105818
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0105818
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70919130
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70919130
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-126591
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-126591
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3aH-6,13a-Epoxybenzo(4,5)cyclodeca(1,2-b)furan-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5,12-bis(methylene)-, (1R,3aR,4S,6S,7S,8R,8aR,9S,12aS,13S,13aR)-4-Chloro-1,8a-dimethyl-5,12-dimethylidene-2-oxotetradecahydro-3aH-6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-7,8,9,13-tetrayl tetraacetate92508-09-3CS-0105818DTXSID70919130HY-126591
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031634
Tcmid
11941
Pub Chem
18518421725802
Tcmbank
TCMBANKIN045058
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H35ClO11/c1-11-9-10-18(35-14(4)30)27(8)19(11)23(37-16(6)32)28-13(3)26(34)39-24(28)20(29)12(2)21(40-28)22(36-15(5)31)25(27)38-17(7)33/h13,18-25H,1-2,9-10H2,3-8H3/t13-,18-,19+,20-,21+,22-,23-,24-,25-,27-,28?/m0/s1
Mol Wt
583.0300000000003
Smiles
CC1C(=O)OC2C13C(C4C(=C)CCC(C4(C(C(C(O3)C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.562
In Ch Ikey
PXWWTSQKNXBHTK-PFCJEJOKSA-N
Mol2 Path
/TCM_database/2007_3d_all/11944.mol2
Reference
4411
Num Hdonors
0
Drug Likeness
0.209
Num Hacceptors
11
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@H]4C(=C)CC[C@@H]([C@@]4([C@H]([C@H]([C@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1C(=O)OC2C13C(C4C(=C)CCC(C4(C(C(C(O3)C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
92508-09-3DTXSID709191303aH-6,13a-Epoxybenzo(4,5)cyclodeca(1,2-b)furan-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5,12-bis(methylene)-, (1R,3aR,4S,6S,7S,8R,8aR,9S,12aS,13S,13aR)-HY-126591CS-01058184-Chloro-1,8a-dimethyl-5,12-dimethylidene-2-oxotetradecahydro-3aH-6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-7,8,9,13-tetrayl tetraacetate
Molecular Weight
583 g/mol
Molecular Formula
C28H35ClO11
Molecular Formula
C28H35ClO11
Num Rotatable Bonds
4