Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21360
- Core Entity Id
- 26929
- Source Entity Count
- 1
- Preferred Name
- Heteroclitin e
- Name En
- Pubchem Id
- 101620879
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
- Molecular Formula
- C27H30O9
- Molecular Weight
- 498.5280
- Inchikey
- XUIUDMCZUMRZDC-ZHOMHHPZSA-N
- Inchi
- InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/b12-7-/t13-,14+,20+,21+,27-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
- Cas Id
- 140369-77-3
- Ob Score
- 7.5029
- Mol Logp
- 3.2562
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heteroclitin E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heteroclitin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heteroclitin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
140369-77-3
Role
alias
Source
HERB_v2
Preferred
No
Name
140369-77-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89142
Role
alias
Source
HERB_v2
Preferred
No
Name
G89142
Role
alias
Source
itcmdb_public
Preferred
No
Name
HeteroclitinE
Role
alias
Source
HERB_v2
Preferred
No
Name
HeteroclitinE
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,12R,13R,14S,15R)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,12R,13R,14S,15R)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
heteroclitin e
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
140369-77-3G89142HeteroclitinE[(1S,12R,13R,14S,15R)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
140369-77-3
Herb
HBIN029213
Tcmid
9463
Tcmsp
MOL009205
Sym Map
SMIT10369
Pub Chem
10162087913811274715929161
Tcmbank
TCMBANKIN048038
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/b12-7-/t13-,14+,20+,21+,27-/m0/s1
Mol Wt
498.5280000000003
Cas Id
140369-77-3
Smiles
CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
Mol Log P
3.256200000000002
Version
v1,v2
In Ch Ikey
XUIUDMCZUMRZDC-ZHOMHHPZSA-N
Ob Score
7.5028799927.502887.503
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09464.mol2
Reference
2436
Num Hdonors
1
Drug Likeness
0.494
Num Hacceptors
9
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
Molecule Weight
498.57
Canonical Smiles
CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
Herb Alias Names
140369-77-3HeteroclitinEG89142[(1S,12R,13R,14S,15R)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
Molecular Weight
498.52
Molecular Formula
C27H30O9
Molecular Formula
C27H30O9
Num Rotatable Bonds
4