ITCMDBv1
IngredientID 38933

16-hydroxy-2,6,10,14-tetramethyl-6,10,14-hexadecatrien-4-one

C20H34O2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38933
Core Entity Id
69017
Source Entity Count
1
Preferred Name
16-hydroxy-2,6,10,14-tetramethyl-6,10,14-hexadecatrien-4-one
Name En
Pubchem Id
21575413
Smiles Canonical
CC(C)CC(=O)CC(=CCCC(=CCCC(=CCO)C)C)C
Molecular Formula
C20H34O2
Molecular Weight
306.4900
Inchikey
OMLCVLLJDMSGPQ-GDVLXBNMSA-N
Inchi
InChI=1S/C20H34O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+
Isomeric Smiles
CC(C)CC(=O)C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C
Cas Id
Ob Score
Mol Logp
5.3833
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
11
Drug Likeness
0.5200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
16-Hydroxy-2,6,10,14-tetramethyl-6,10,14-hexadecatrien-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-hydroxy-2,6,10,14-tetramethyl-6,10,14-hexadecatrien-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-hydroxy-2,6,10,14-tetramethyl-6,10,14-hexadecatrien-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
双叉藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUANG CHA ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Brown Alga Bifurcaria bifurcata
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

双叉藻SHUANG CHA ZAOBrown Alga Bifurcaria bifurcata

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001907
Tcmid
10757
Pub Chem
21575413
Tcmbank
TCMBANKIN043122

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H34O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+
Mol Wt
306.49
Mol Log P
5.383300000000006
In Ch Ikey
OMLCVLLJDMSGPQ-GDVLXBNMSA-N
Tcm Name
双叉藻
Tcm Name2
SHUANG CHA ZAO
Mol2 Path
/TCM_database/2007_3d_all/10758.mol2
Reference
2405
Num Hdonors
1
Tcm Name En
Brown Alga Bifurcaria bifurcata
Drug Likeness
0.52
Num Hacceptors
2
Isomeric Smiles
CC(C)CC(=O)C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C
Canonical Smiles
CC(C)CC(=O)CC(=CCCC(=CCCC(=CCO)C)C)C
Molecular Formula
C20H34O2
Num Rotatable Bonds
11