IngredientID 19061
(e,z,e)-7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
C20H34O2
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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19061
- Core Entity Id
- 24365
- Source Entity Count
- 1
- Preferred Name
- (e,z,e)-7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
- Name En
- Pubchem Id
- 5282197
- Smiles Canonical
- CC(=CCCC(=CCCC(=CCCC(=CCO)C)CO)C)C
- Molecular Formula
- C20H34O2
- Molecular Weight
- 306.4900
- Inchikey
- SUWYPNNPLSRNPS-UNTSEYQFSA-N
- Inchi
- InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0968
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.5220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E,Z,E)-7-Hydroxymethyl-3,11,15-Trimethyl-2,6,10,14-Hexadecatetraen-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadeca-tetraen-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e,z,e)-7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e,z,e)-7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
近琴状巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN QIN ZHUANG BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lyrate-like Croton*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-hydroxygeranylgeraniol
Role
alias
Source
HERB_v2
Preferred
No
Name
18-hydroxygeranylgeraniol
Role
alias
Source
itcmdb_public
Preferred
No
Name
64218-02-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
64218-02-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:32023
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:32023
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-684
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-684
Role
alias
Source
HERB_v2
Preferred
No
Name
Kelnac
Role
alias
Source
HERB_v2
Preferred
No
Name
Kelnac
Role
alias
Source
itcmdb_public
Preferred
No
Name
MV715X4634
Role
alias
Source
itcmdb_public
Preferred
No
Name
MV715X4634
Role
alias
Source
HERB_v2
Preferred
No
Name
Plaunotolum
Role
alias
Source
HERB_v2
Preferred
No
Name
Plaunotolum
Role
alias
Source
itcmdb_public
Preferred
No
Name
plaunotol
Role
alias
Source
HERB_v2
Preferred
No
Name
plaunotol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z,6E)-2-((3E)-4,8-Dimethyl-3,7-nonadienyl)-6-methyl-2,6-octadiene-1,8-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,6E)-2-((E)-4,8-Dimethylnona-3,7-dien-1-yl)-6-methylocta-2,6-diene-1,8-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-methylocta-2,6-diene-1,8-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2z,6e)-2-[(3e)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,10,14-HEXADECATETRAEN-1-OL, 7-(HYDROXYMETHYL)-3,11,15-TRIMETHYL-, (E,Z,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadiene-1,8-diol, 2-(4,8-dimethyl-3,7-nonadienyl)-6-methyl-, (Z,E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadiene-1,8-diol, 2-(4,8-dimethyl-3,7-nonadienyl)-6-methyl-, (Z,E,E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQZNA
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-64509
Role
alias
Source
TCMBank
Preferred
No
Name
AK129839
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016014100
Role
alias
Source
TCMBank
Preferred
No
Name
BG01019683
Role
alias
Source
TCMBank
Preferred
No
Name
C13273
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL285815
Role
alias
Source
TCMBank
Preferred
No
Name
CS 684
Role
alias
Source
TCMBank
Preferred
No
Name
D01803
Role
alias
Source
TCMBank
Preferred
No
Name
D05XQE
Role
alias
Source
TCMBank
Preferred
No
Name
KB-206886
Role
alias
Source
TCMBank
Preferred
No
Name
Kelnac (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0104010010
Role
alias
Source
TCMBank
Preferred
No
Name
LS-74864
Role
alias
Source
TCMBank
Preferred
No
Name
Plaunotol (JAN/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Plaunotol [INN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Plaunotolum [Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL440334
Role
alias
Source
TCMBank
Preferred
No
Name
SUWYPNNPLSRNPS-UNTSEYQFSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-MV715X4634
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13907151
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadeca-tetraen-1-ol近琴状巴豆JIN QIN ZHUANG BA DOULyrate-like Croton*(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol18-hydroxygeranylgeraniol64218-02-6CHEBI:32023CS-684KelnacMV715X4634Plaunotolumplaunotol(2Z,6E)-2-((3E)-4,8-Dimethyl-3,7-nonadienyl)-6-methyl-2,6-octadiene-1,8-diol(2Z,6E)-2-((E)-4,8-Dimethylnona-3,7-dien-1-yl)-6-methylocta-2,6-diene-1,8-diol(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-methylocta-2,6-diene-1,8-diol(2z,6e)-2-[(3e)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,2,6,10,14-HEXADECATETRAEN-1-OL, 7-(HYDROXYMETHYL)-3,11,15-TRIMETHYL-, (E,Z,E)-2,6-Octadiene-1,8-diol, 2-(4,8-dimethyl-3,7-nonadienyl)-6-methyl-, (Z,E,E)-2,6-Octadiene-1,8-diol, 2-(4,8-dimethyl-3,7-nonadienyl)-6-methyl-, (Z,E,E)- (9CI)7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-olAC1NQZNAAJ-64509AK129839AKOS016014100BG01019683C13273CHEMBL285815CS 684D01803D05XQEKB-206886Kelnac (TN)LMPR0104010010LS-74864Plaunotol (JAN/INN)Plaunotol [INN:JAN]Plaunotolum [Latin]SCHEMBL440334SUWYPNNPLSRNPS-UNTSEYQFSA-NUNII-MV715X4634ZINC13907151
Cross References
Trusted external identifiers retained for this final record.
Hit
C0517
Herb
HBIN026321
Npass
NPC140501
Tcmid
1052231239
Sym Map
SMIT19258
Pub Chem
5282197
Tcmbank
TCMBANKIN017822TCMBANKIN049272
Etcm Ingredient
(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
Itcmdb Generated
ITX-INGREDIENT-2B9FC44C6863ITX-INGREDIENT-90B079A32622
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-
Mol Wt
306.4900000000001
Smiles
C([H])([H])([H])\C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])O[H])\C([H])([H])[H])\C([H])([H
])O[H]
Mol Log P
5.096800000000007
Version
v1,v2
In Ch Ikey
SUWYPNNPLSRNPS-UNTSEYQFSA-N
Suppress
0
Tcm Name
近琴状巴豆
Tcm Name2
JIN QIN ZHUANG BA DOU
Mol2 Path
/TCM_database/2007_3d_all/10523.mol2
Reference
661
Num Hdonors
2
Tcm Name En
Lyrate-like Croton*
Drug Likeness
0.522
Num Hacceptors
2
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC(=CCO)C)CO)C)C
Herb Alias Names
plaunotol64218-02-6KelnacPlaunotolumCS-68418-hydroxygeranylgeraniol(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diolCHEBI:32023MV715X4634
Molecular Weight
306.260
Molecular Weight
306.5 g/mol
Molecular Formula
C20H34O2
Molecular Formula
C20H34O2
Molecular Formula
C20H34O2
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.223
Quantitative Estimate Of Drug Likeness（Qed）
0.522