Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19362
- Core Entity Id
- 24701
- Source Entity Count
- 1
- Preferred Name
- Forrestin e
- Name En
- Pubchem Id
- 44583774
- Smiles Canonical
- CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C
- Molecular Formula
- C43H49NO18
- Molecular Weight
- 867.8540
- Inchikey
- LBQLWUULERJYOL-PDVUZMAKSA-N
- Inchi
- InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
- Isomeric Smiles
- CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3274
- Num H Donors
- 1
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Forrestin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Forrestin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Forrestin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
forrestin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
146439-78-3
Role
alias
Source
HERB_v2
Preferred
No
Name
146439-78-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132393
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132393
Role
alias
Source
HERB_v2
Preferred
No
Name
Forrestine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Forrestine
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27225557
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27225557
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
146439-78-3CHEBI:132393ForrestineQ27225557
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026683
Npass
NPC324137
Tcmid
7918
Pub Chem
44583774
Tcmbank
TCMBANKIN046348
Etcm Ingredient
Forrestin E
Itcmdb Generated
ITX-INGREDIENT-940FE81CA86F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
Mol Wt
867.8540000000002
Smiles
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C
Mol Log P
2.327400000000003
In Ch Ikey
LBQLWUULERJYOL-PDVUZMAKSA-N
Mol2 Path
/TCM_database/2007_3d_all/07919.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.295
Num Hacceptors
19
Isomeric Smiles
CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C
Canonical Smiles
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C
Herb Alias Names
ForrestineCHEBI:132393146439-78-3Q27225557
Molecular Weight
494.250
Molecular Weight
867.8 g/mol
Molecular Formula
C26H38O9
Molecular Formula
C43H49NO18
Molecular Formula
C43H49NO18
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.303