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
- 19358
- Core Entity Id
- 24697
- Source Entity Count
- 1
- Preferred Name
- Forrestin a
- Name En
- Pubchem Id
- 129317002
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
- Molecular Formula
- C30H42O11
- Molecular Weight
- 578.6550
- Inchikey
- IBZKZJFIBDPMSV-XKIVFHDSSA-N
- Inchi
- InChI=1S/C30H42O11/c1-13-19-10-20(37-14(2)31)24-29(9)22(38-15(3)32)11-21(36)28(7,8)25(29)23(39-16(4)33)27(41-18(6)35)30(24,12-19)26(13)40-17(5)34/h19-27,36H,1,10-12H2,2-9H3/t19-,20+,21+,22+,23-,24-,25+,26-,27+,29-,30-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@H]1[C@]4([C@H](C[C@@H](C([C@@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6542
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Forrestin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Forrestin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Forrestin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
forrestin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
152175-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
152175-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,3R,4S,6S,8S,9R,10R,11S,13S,15R)-2,3,8,15-tetraacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,3R,4S,6S,8S,9R,10R,11S,13S,15R)-2,3,8,15-tetraacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-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.
152175-76-3[(1R,2R,3R,4S,6S,8S,9R,10R,11S,13S,15R)-2,3,8,15-tetraacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026679
Tcmid
7914
Pub Chem
12931700291884971
Tcmbank
TCMBANKIN037932
Etcm Ingredient
Forrestin A
Itcmdb Generated
ITX-INGREDIENT-74B3EEDDD2CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O11/c1-13-19-10-20(37-14(2)31)24-29(9)22(38-15(3)32)11-21(36)28(7,8)25(29)23(39-16(4)33)27(41-18(6)35)30(24,12-19)26(13)40-17(5)34/h19-27,36H,1,10-12H2,2-9H3/t19-,20+,21+,22+,23-,24-,25+,26-,27+,29-,30-/m1/s1
Mol Wt
578.6550000000003
Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
Mol Log P
2.6542
In Ch Ikey
IBZKZJFIBDPMSV-XKIVFHDSSA-N
Mol2 Path
/TCM_database/2007_3d_all/07915.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.291
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@H]1[C@]4([C@H](C[C@@H](C([C@@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
Herb Alias Names
152175-76-3[(1R,2R,3R,4S,6S,8S,9R,10R,11S,13S,15R)-2,3,8,15-tetraacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Molecular Weight
578.270
Molecular Weight
578.6 g/mol
Molecular Formula
C30H42O11
Molecular Formula
C30H42O11
Molecular Formula
C30H42O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.291