IngredientID 6748

Neotocopherol

C28H42O2

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: 12Ingredient: 1Target: 13Links: 26

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6748
Core Entity Id: 10680
Source Entity Count: 1
Preferred Name: Neotocopherol
Name En
Pubchem Id: 5282348
Smiles Canonical: CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Molecular Formula: C28H42O2
Molecular Weight: 410.6420
Inchikey: FGYKUFVNYVMTAM-WAZJVIJMSA-N
Inchi: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
Isomeric Smiles: CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
Cas Id
Ob Score: 15.6210
Mol Logp: 8.2921
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 12
Drug Likeness: 0.3700
Polar Surface Area: 29.0000
Molecular Volume: 348.0000
Alogp: 10.0000

Names

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

Name

5,8-Dimethyltocol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Neotocopherol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

.beta .-Tocoph erol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

.beta .-tocoph erol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5,8-Dimethyltocol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5,8-dimethyltocol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5,8-dimethyltocol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-tocopherol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-tocopherol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neotocopherol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neotocopherol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neotocopherol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

neotocopherol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

紫苏

Role

TCM_name

Source

TCMBank

Preferred

Name

Perilla frutescens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-2,5,8-Trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-2,5,8-Trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

148-03-8

Role

alias

Source

HERB_v2

Preferred

Name

148-03-8

Role

alias

Source

itcmdb_public

Preferred

Name

16698-35-4

Role

alias

Source

itcmdb_public

Preferred

Name

16698-35-4

Role

alias

Source

HERB_v2

Preferred

Name

2,5,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

2,5,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

490-23-3

Role

alias

Source

HERB_v2

Preferred

Name

490-23-3

Role

alias

Source

itcmdb_public

Preferred

Name

5,8-Dimethyltocol

Role

alias

Source

itcmdb_public

Preferred

Name

5,8-Dimethyltocol

Role

alias

Source

HERB_v2

Preferred

Name

BETA-TOCOPHEROL

Role

alias

Source

HERB_v2

Preferred

Name

CHH810ZM8C

Role

alias

Source

itcmdb_public

Preferred

Name

CHH810ZM8C

Role

alias

Source

HERB_v2

Preferred

Name

Cumotocopherol

Role

alias

Source

HERB_v2

Preferred

Name

Cumotocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

D-beta-Tocotrienol

Role

alias

Source

HERB_v2

Preferred

Name

D-beta-Tocotrienol

Role

alias

Source

itcmdb_public

Preferred

Name

Neotocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

Neotocopherol

Role

alias

Source

HERB_v2

Preferred

Name

Tocotrienol, beta

Role

alias

Source

HERB_v2

Preferred

Name

Tocotrienol, beta

Role

alias

Source

itcmdb_public

Preferred

Name

beta Tocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Tocotrienol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Tocotrienol

Role

alias

Source

itcmdb_public

Preferred

Name

d-beta-Tocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

d-beta-Tocopherol

Role

alias

Source

HERB_v2

Preferred

Name

epsilon-Tocopherol

Role

alias

Source

HERB_v2

Preferred

Name

epsilon-Tocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

p-Xylotocopherol

Role

alias

Source

HERB_v2

Preferred

Name

p-Xylotocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

beta-tocotrienol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

黑芝麻

Role

TCM_name

Source

TCMBank

Preferred

Name

Sesamum indicum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

5,8-Dimethyltocol.beta .-Tocoph erolBeta-tocopherol紫苏Perilla frutescens(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol(R)-2,5,8-Trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol148-03-816698-35-42,5,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol490-23-3CHH810ZM8CCumotocopherolD-beta-TocotrienolTocotrienol, betabeta Tocopherolbeta-Tocotrienold-beta-Tocopherolepsilon-Tocopherolp-Xylotocopherol1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing黑芝麻Sesamum indicum13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011348HBIN018343HBIN018344HBIN036754

Npass

NPC128410NPC129707NPC284285

Tcmid

21397365233742038389

Tcmsp

MOL002775

Sym Map

SMIT04962SMIT17949SMIT25693

Pub Chem

5282348685744786052

Tcmbank

TCMBANKIN002636TCMBANKIN038786TCMBANKIN059847TCMBANKIN022570

Etcm Ingredient

Beta-tocopherolbeta-tocotrienol

Itcmdb Generated

ITX-INGREDIENT-A0D111A6F4C0ITX-INGREDIENT-C10A13F0B9A8ITX-INGREDIENT-E0EEFD3C48E3ITX-INGREDIENT-AE10644BFF7CITX-INGREDIENT-E0D622AE7680

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

Mol Wt

410.6420000000002416.6900000000002

Smiles

CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)Oc12c(O[C@](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])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C( [H])([H])[H])C([H])([H])C1([H])[H])c(C([H])([H])[H])c([H])c(O[H])c2C([H])([H])[H]

37 Flag

C Count

Mol Log P

8.2921400000000038.531840000000003

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

FGYKUFVNYVMTAM-WAZJVIJMSA-NWGVKWNUPNGFDFJ-DQCZWYHMSA-N

Ob Score

15.62115.621042

Suppress

Tcm Name

紫苏

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/紫苏/structure/beta-tocopherol.mol2

Num Hdonors

Tcm Name En

Perilla frutescens

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Num H Donors

Drug Likeness

0.370.415

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Isomeric Smiles

CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)OCC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O

Molecule Weight

416.76

Num H Acceptors

Canonical Smiles

CC1=CC(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)OCC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

Herb Alias Names

BETA-TOCOPHEROL16698-35-4148-03-8d-beta-TocopherolCumotocopherolp-XylotocopherolNeotocopherolbeta Tocopherol(R)-2,5,8-Trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol

Molecular Weight

416.370

Molecular Volume

348

Molecular Weight

416.7 g/mol417

Molecular Formula

C28H48O2

Molecular Formula

C28H48O2

Molecular Formula

C28H42O2C28H48O2

Num Rotatable Bonds

129

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.246

Quantitative Estimate Of Drug Likeness（Qed）

0.370