Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30804
- Core Entity Id
- 37421
- Source Entity Count
- 1
- Preferred Name
- Provincialin
- Name En
- Pubchem Id
- 5281494
- Smiles Canonical
- CC=C(CO)C(=O)OCC(=CCO)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)OC(=O)C)C
- Molecular Formula
- C27H34O10
- Molecular Weight
- 518.5590
- Inchikey
- RQCXPCGOVWKZCE-UUFJRKJUSA-N
- Inchi
- InChI=1S/C27H34O10/c1-6-19(13-29)26(32)34-14-20(9-10-28)27(33)37-22-11-15(2)7-8-21(35-18(5)30)16(3)12-23-24(22)17(4)25(31)36-23/h6-7,9,12,21-24,28-29H,4,8,10-11,13-14H2,1-3,5H3/b15-7+,16-12-,19-6+,20-9+/t21-,22+,23+,24+/m0/s1
- Isomeric Smiles
- C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.0146
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Provincialin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Provincialin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Provincialin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Provincialin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liatris provincialis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 4-hydroxy-2-[[[(2E)-2-(hydroxymethyl)-1-oxo-2-buten-1-yl]oxy]methyl]-, (3aR,4R,6E,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 4-hydroxy-2-[[[(2E)-2-(hydroxymethyl)-1-oxo-2-buten-1-yl]oxy]methyl]-, (3aR,4R,6E,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
40328-96-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
40328-96-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C09533
Role
alias
Source
HERB_v2
Preferred
No
Name
C09533
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8599
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8599
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001098155
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001098155
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108106
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108106
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Liatris provincialis2-Butenoic acid, 4-hydroxy-2-[[[(2E)-2-(hydroxymethyl)-1-oxo-2-buten-1-yl]oxy]methyl]-, (3aR,4R,6E,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-40328-96-9C09533CHEBI:8599DTXSID001098155Q27108106[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040958
Tcmid
17984
Tcm Id
151923511
Pub Chem
5281494
Tcmbank
TCMBANKIN040712
Etcm Ingredient
Provincialin
Itcmdb Generated
ITX-INGREDIENT-03F219F8449E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O10/c1-6-19(13-29)26(32)34-14-20(9-10-28)27(33)37-22-11-15(2)7-8-21(35-18(5)30)16(3)12-23-24(22)17(4)25(31)36-23/h6-7,9,12,21-24,28-29H,4,8,10-11,13-14H2,1-3,5H3/b15-7+,16-12-,19-6+,20-9+/t21-,22+,23+,24+/m0/s1
Mol Wt
518.5590000000003
Mol Log P
2.0146
In Ch Ikey
RQCXPCGOVWKZCE-UUFJRKJUSA-N
Tcm Name2
Liatris provincialis
Mol2 Path
/TCM_database/2007_3d_all/17998.mol2
Reference
661
Num Hdonors
2
Drug Likeness
0.212
Num Hacceptors
10
Isomeric Smiles
C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C
Canonical Smiles
CC=C(CO)C(=O)OCC(=CCO)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)OC(=O)C)C
Herb Alias Names
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate40328-96-9C09533CHEBI:8599DTXSID001098155Q271081062-Butenoic acid, 4-hydroxy-2-[[[(2E)-2-(hydroxymethyl)-1-oxo-2-buten-1-yl]oxy]methyl]-, (3aR,4R,6E,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)-
Molecular Weight
518.220
Molecular Weight
518.6 g/mol
Molecular Formula
C27H34O10
Molecular Formula
C27H34O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.159