ITCMDBv1
IngredientID 36546

Vitamin e-delta

C27H46O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36546
Core Entity Id
43815
Source Entity Count
1
Preferred Name
Vitamin e-delta
Name En
Pubchem Id
12444418
Smiles Canonical
c1(O[H])c([H])c(C([H])([H])C([H])([H])[C@](C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C ([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])O2)c2c(C([H])([H])[H])c1[H]
Molecular Formula
C27H46O2
Molecular Weight
402.6630
Inchikey
GZIFEOYASATJEH-BERHBOFZSA-N
Inchi
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m0/s1
Isomeric Smiles
CC1=CC(=CC2=C1O[C@@](CC2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O
Cas Id
Ob Score
16.5600
Mol Logp
8.2234
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
12
Drug Likeness
0.3810
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Vitamin E(Delta)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vitamin E-Delta
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin e(delta)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin e-delta
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vitamin E-delta
Role
preferred
Source
TCMBank
Preferred
Yes
Name
vitamin E-delta
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
醋柳果; 木槿子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI ; CU LIU GUO; MU JIN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine; Seabuckthorn Fruit ; Shrubalthea Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2,8-Dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2,8-Dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1734310
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1734310
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2230E14
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2230E14
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD20486794
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD20486794
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001332419
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001332419
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001332420
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001332420
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000857157
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000857157
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Vitamin E(Delta)醋柳果; 木槿子WU WEI ZI ; CU LIU GUO; MU JIN ZIChinese MagnoIiavine; Seabuckthorn Fruit ; Shrubalthea Fruit(2R)-2,8-Dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-olCHEMBL1734310HMS2230E14MFCD20486794MLS001332419MLS001332420SMR000857157

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048060HBIN048061
Npass
NPC238176
Tcmid
2254432216
Tcmsp
MOL010281
Sym Map
SMIT11340SMIT18195SMIT27416
Pub Chem
12444418
Tcmbank
TCMBANKIN034530TCMBANKIN057564
Etcm Ingredient
Vitamin E(delta)vitamin E-delta
Itcmdb Generated
ITX-INGREDIENT-04EC97D4D093ITX-INGREDIENT-64F555005374ITX-INGREDIENT-9943D1399828ITX-INGREDIENT-C2E5CACE1EC3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m0/s1
Mol Wt
402.6630000000002
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])[C@](C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C ([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])O2)c2c(C([H])([H])[H])c1[H]
Mol Log P
8.223420000000004
Version
v1,v2v2
In Ch Ikey
GZIFEOYASATJEH-BERHBOFZSA-N
Ob Score
16.55998716.5599873216.56
Suppress
0
Tcm Name
醋柳果; 木槿子
Tcm Name2
WU WEI ZI ; CU LIU GUO; MU JIN ZI
Mol2 Path
/TCM_database/2003_3d_all/8917.mol2
Reference
2,6
Num Hdonors
1
Tcm Name En
Chinese MagnoIiavine; Seabuckthorn Fruit ; Shrubalthea Fruit
Drug Likeness
0.381
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=CC2=C1O[C@@](CC2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O
Molecule Weight
402.73
Canonical Smiles
CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Molecular Weight
402.350
Molecular Weight
402.73
Molecular Formula
C27H46O2
Molecular Formula
C27H46O2
Molecular Formula
C27H46O2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.6400.787
Quantitative Estimate Of Drug Likeness（Qed）
0.3810.383