ITCMDBv1
IngredientID 1820

(2e,6e)-3,7,11-trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol

C21H30O3S

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1820
Core Entity Id
5211
Source Entity Count
1
Preferred Name
(2e,6e)-3,7,11-trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol
Name En
Pubchem Id
5368759
Smiles Canonical
CC(=CC(CC(=CCCC(=CCO)C)C)S(=O)(=O)C1=CC=CC=C1)C
Molecular Formula
C21H30O3S
Molecular Weight
362.5350
Inchikey
QFDXZSAOHRHYSQ-VAKGXLRMSA-N
Inchi
InChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3/b18-13+,19-10+
Isomeric Smiles
CC(=CC(C/C(=C/CC/C(=C/CO)/C)/C)S(=O)(=O)C1=CC=CC=C1)C
Cas Id
Ob Score
Mol Logp
4.8503
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
9
Drug Likeness
0.6390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2E,6E)- 3,7,11-trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e,6e)-3,7,11-trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e,6e)-3,7,11-trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,6E)-3,7,11-Trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-3,7,11-Trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol #
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-9-(phenylsulfonyl)-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-9-(phenylsulfonyl)-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
QFDXZSAOHRHYSQ-VAKGXLRMSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QFDXZSAOHRHYSQ-VAKGXLRMSA-N
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E,6E)- 3,7,11-trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol(2E,6E)-3,7,11-Trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol #2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-9-(phenylsulfonyl)-, (E,E)-QFDXZSAOHRHYSQ-VAKGXLRMSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005569
Npass
NPC133973
Tcmid
41632
Pub Chem
5368759
Tcmbank
TCMBANKIN027885

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3/b18-13+,19-10+
Mol Wt
362.5350000000001
Smiles
CC(=CC(CC(=CCCC(=CCO)C)C)S(=O)(=O)C1=CC=CC=C1)C
Mol Log P
4.850300000000005
In Ch Ikey
QFDXZSAOHRHYSQ-VAKGXLRMSA-N
Num Hdonors
1
Drug Likeness
0.639
Num Hacceptors
3
Isomeric Smiles
CC(=CC(C/C(=C/CC/C(=C/CO)/C)/C)S(=O)(=O)C1=CC=CC=C1)C
Canonical Smiles
CC(=CC(CC(=CCCC(=CCO)C)C)S(=O)(=O)C1=CC=CC=C1)C
Herb Alias Names
QFDXZSAOHRHYSQ-VAKGXLRMSA-N2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-9-(phenylsulfonyl)-, (E,E)-(2E,6E)-3,7,11-Trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol #
Molecular Weight
362.5 g/mol
Molecular Formula
C21H30O3S
Molecular Formula
C21H30O3S
Num Rotatable Bonds
9