ITCMDBv1
IngredientID 7609

6-geranylgeranyl 6'-methyl-(9'e)-6,6'-diapocaro-ten-6,6'-dioate

C45H62O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7609
Core Entity Id
11640
Source Entity Count
1
Preferred Name
6-geranylgeranyl 6'-methyl-(9'e)-6,6'-diapocaro-ten-6,6'-dioate
Name En
Pubchem Id
15491081
Smiles Canonical
CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C)C)C)C)C)C
Molecular Formula
C45H62O4
Molecular Weight
666.9870
Inchikey
DFRROFUPJNRAIP-JWTJIYGZSA-N
Inchi
InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15+,23-16+,32-30+,33-31+,37-19+,38-20+,39-24+,40-26+,41-27+,42-28+,43-34+
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=C/C(=O)OC)/C)/C)/C)/C)/C)C
Cas Id
Ob Score
Mol Logp
12.4145
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
21
Drug Likeness
0.0530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
6-Geranylgeranyl 6'-methyl-(9'E)-6,6'-diapocaroten-6,6'-dioate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-geranylgeranyl 6'-methyl-(9'e)-6,6'-diapocaro-ten-6,6'-dioate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-geranylgeranyl 6'-methyl-(9'e)-6,6'-diapocaro-ten-6,6'-dioate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Anattotree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methyl 20-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl 20-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
247030-35-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
247030-35-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701098906
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701098906
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Geranylgeranyl 6'-methyl-(9'Z)-6,6'-diapocaroten-6,6'-dioate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-geranylgeranyl 6'-methyl-(9'z)-6,6'-diapocaro-ten-6,6'-dioate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Methyl 20-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
247030-34-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901098926
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-Geranylgeranyl 6'-methyl-(9'E)-6,6'-diapocaroten-6,6'-dioate红木HONG MUAnattotree1-Methyl 20-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate247030-35-9DTXSID7010989066-Geranylgeranyl 6'-methyl-(9'Z)-6,6'-diapocaroten-6,6'-dioate6-geranylgeranyl 6'-methyl-(9'z)-6,6'-diapocaro-ten-6,6'-dioate1-Methyl 20-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate247030-34-8DTXSID901098926

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012352HBIN012353
Tcmid
83178318
Pub Chem
15491081100984914
Tcmbank
TCMBANKIN027113TCMBANKIN028230
Itcmdb Generated
ITX-INGREDIENT-E32842AAE9FEITX-INGREDIENT-35744CFF3282

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15+,23-16+,32-30+,33-31+,37-19+,38-20+,39-24+,40-26+,41-27+,42-28+,43-34+
Mol Wt
666.987
Mol Log P
12.41449999999998
In Ch Ikey
DFRROFUPJNRAIP-JWTJIYGZSA-N
Tcm Name
红木
Tcm Name2
HONG MU
Mol2 Path
/TCM_database/2007_3d_all/08318.mol2
Reference
2352
Num Hdonors
0
Tcm Name En
Anattotree
Drug Likeness
0.053
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=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=CC(=O)OC)C)C)C)C)C)C
Herb Alias Names
DTXSID701098906247030-35-91-Methyl 20-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate
Molecular Formula
C45H62O4
Num Rotatable Bonds
21