ITCMDBv1
IngredientID 7611

6-geranylgeranyl 8'-methyl-6,8'-diapocaroten-6,8'-dioate

C43H60O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7611
Core Entity Id
11642
Source Entity Count
1
Preferred Name
6-geranylgeranyl 8'-methyl-6,8'-diapocaroten-6,8'-dioate
Name En
Pubchem Id
15491080
Smiles Canonical
CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C)C)C)C)C)C
Molecular Formula
C43H60O4
Molecular Weight
640.9490
Inchikey
KJAWBWQJDQHEDL-KQTSZGLPSA-N
Inchi
InChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3/b12-11+,22-15+,28-17+,31-30+,35-19+,36-20+,37-23+,38-25+,39-26+,40-32+,41-29+
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC)/C)/C)/C)/C)/C)C
Cas Id
Ob Score
Mol Logp
11.8583
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
20
Drug Likeness
0.0570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
6-geranylgeranyl 8'-methyl-6,8'-diapocaroten-6,8'-dioate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-geranylgeranyl 8'-methyl-6,8'-diapocaroten-6,8'-dioate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-geranylgeranyl 8'-methyl-6,8'-diapocaroten-6,8'-dioate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methyl 18-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-octadecaoctaenedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl 18-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-octadecaoctaenedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-methyl 18-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-methyl 18-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
247030-33-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
247030-33-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172782
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172782
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801099088
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801099088
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Methyl 18-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-octadecaoctaenedioate1-O-methyl 18-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate247030-33-76-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioateCHEBI:172782DTXSID801099088

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012354
Tcmid
8316
Pub Chem
15491080
Tcmbank
TCMBANKIN044604

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3/b12-11+,22-15+,28-17+,31-30+,35-19+,36-20+,37-23+,38-25+,39-26+,40-32+,41-29+
Mol Wt
640.949
Smiles
CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C)C)C)C)C)C
Mol Log P
11.85829999999998
In Ch Ikey
KJAWBWQJDQHEDL-KQTSZGLPSA-N
Mol2 Path
/TCM_database/2007_3d_all/08317.mol2
Reference
2352
Num Hdonors
0
Drug Likeness
0.057
Num Hacceptors
4
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC)/C)/C)/C)/C)/C)C
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C)C)C)C)C)C
Herb Alias Names
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioateCHEBI:172782DTXSID801099088247030-33-71-Methyl 18-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-octadecaoctaenedioate1-O-methyl 18-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate
Molecular Formula
C43H60O4
Molecular Formula
C43H60O4
Num Rotatable Bonds
20