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
- 19359
- Core Entity Id
- 24698
- Source Entity Count
- 1
- Preferred Name
- Forrestin b
- Name En
- Pubchem Id
- 44577281
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(C4=C)O)O)C)O
- Molecular Formula
- C24H36O8
- Molecular Weight
- 452.5440
- Inchikey
- PMZZXCPKAICNIA-XGNFGCHASA-N
- Inchi
- InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)[C@@H](C4=C)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9418
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Forrestin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Forrestin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Forrestin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
forrestin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513345
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetateCHEMBL513345[(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026680
Npass
NPC169270
Tcmid
7915
Pub Chem
44577281
Tcmbank
TCMBANKIN041259
Etcm Ingredient
Forrestin B
Itcmdb Generated
ITX-INGREDIENT-84C19FC89430
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1
Mol Wt
452.5440000000002
Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(C4=C)O)O)C)O
Mol Log P
0.9417999999999997
In Ch Ikey
PMZZXCPKAICNIA-XGNFGCHASA-N
Mol2 Path
/TCM_database/2007_3d_all/07916.mol2
Reference
4067
Num Hdonors
4
Drug Likeness
0.359
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)[C@@H](C4=C)O)O)C)O
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(C2C1(C)C)O)OC(=O)C)C(C4=C)O)O)C)O
Herb Alias Names
((1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2-acetyloxy-3,8,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL513345
Molecular Weight
452.240
Molecular Weight
452.5 g/mol
Molecular Formula
C24H36O8
Molecular Formula
C24H36O8
Molecular Formula
C24H36O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.359