Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23094
- Core Entity Id
- 28857
- Source Entity Count
- 1
- Preferred Name
- Isovouacapenol b
- Name En
- Pubchem Id
- 11812203
- Smiles Canonical
- CC1(CCCC2(C1(C(CC3C2CC4=C(C3(C)O)C=CO4)OC(=O)C5=CC=CC=C5)O)C)C
- Molecular Formula
- C27H34O5
- Molecular Weight
- 438.5640
- Inchikey
- AJGZFQDMKBTWTH-GGUBNDNLSA-N
- Inchi
- InChI=1S/C27H34O5/c1-24(2)12-8-13-25(3)19-15-21-18(11-14-31-21)26(4,29)20(19)16-22(27(24,25)30)32-23(28)17-9-6-5-7-10-17/h5-7,9-11,14,19-20,22,29-30H,8,12-13,15-16H2,1-4H3/t19-,20+,22+,25+,26+,27+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8524
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovouacapenol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovouacapenol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isovouacapenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isovouacapenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
极美云实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI MEI YUN SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prettiest Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-5-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-5-yl) benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
455255-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
455255-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL491584
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491584
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
极美云实JI MEI YUN SHIPrettiest Caesalpinia((4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-5-yl) benzoate455255-14-8CHEMBL491584
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031355
Npass
NPC296558
Tcmid
11775
Pub Chem
11812203
Tcmbank
TCMBANKIN040996
Etcm Ingredient
Isovouacapenol B
Itcmdb Generated
ITX-INGREDIENT-174983730854
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O5/c1-24(2)12-8-13-25(3)19-15-21-18(11-14-31-21)26(4,29)20(19)16-22(27(24,25)30)32-23(28)17-9-6-5-7-10-17/h5-7,9-11,14,19-20,22,29-30H,8,12-13,15-16H2,1-4H3/t19-,20+,22+,25+,26+,27+/m0/s1
Mol Wt
438.5640000000002
Mol Log P
4.852400000000006
In Ch Ikey
AJGZFQDMKBTWTH-GGUBNDNLSA-N
Tcm Name
极美云实
Tcm Name2
JI MEI YUN SHI
Mol2 Path
/TCM_database/2007_3d_all/11778.mol2
Reference
4639
Num Hdonors
2
Tcm Name En
Prettiest Caesalpinia
Drug Likeness
0.655
Num Hacceptors
5
Isomeric Smiles
C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C
Canonical Smiles
CC1(CCCC2(C1(C(CC3C2CC4=C(C3(C)O)C=CO4)OC(=O)C5=CC=CC=C5)O)C)C
Herb Alias Names
((4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-5-yl) benzoate[(4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoateCHEMBL491584455255-14-8
Molecular Weight
438.240
Molecular Weight
438.6 g/mol
Molecular Formula
C27H34O5
Molecular Formula
C27H34O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.059
Quantitative Estimate Of Drug Likeness（Qed）
0.655