Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22796
- Core Entity Id
- 28523
- Source Entity Count
- 1
- Preferred Name
- Isonerylgeraniol-18-oicacid
- Name En
- Pubchem Id
- 11232455
- Smiles Canonical
- CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C(=O)O)C
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- USXGDFAHMRCBBX-AGZUIYMTSA-N
- Inchi
- InChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13-
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1891
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isonerylgeraniol-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isonerylgeraniol-18-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isonerylgeraniol-18-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isonerylgeraniol-18-oicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
97208-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
97208-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734007
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734007
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182577
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182577
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isonerylgeraniol-18-Oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isonerylgeraniol-18-Oate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isonerylgeraniol-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isonerylgeraniol-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nerylgeraniol-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nerylgeraniol-18-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
台湾翠柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN CUI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Incense Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
126794-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736068
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isonerylgeraniol-18-oic acid(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid97208-66-7AKOS040734007CHEBI:182577Isonerylgeraniol-18-OateNCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acidNerylgeraniol-18-oic acidNerylgeraniol-18-oicacid台湾翠柏TAI WAN CUI BAITaiwan Incense Cedar126794-69-2AKOS040736068
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030980HBIN036823
Npass
NPC145205NPC127654
Tcmid
1156015504
Pub Chem
1123245511186287
Tcmbank
TCMBANKIN005681TCMBANKIN007493TCMBANKIN013203
Etcm Ingredient
Isonerylgeraniol-18-oic acidNerylgeraniol-18-oic acid
Itcmdb Generated
ITX-INGREDIENT-47F4AEE88EA8ITX-INGREDIENT-5BA3939A5A32ITX-INGREDIENT-C4C6AA270E7E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13-
Mol Wt
320.4730000000001
Smiles
CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C(=O)O)C
Mol Log P
5.189100000000004
In Ch Ikey
USXGDFAHMRCBBX-AGZUIYMTSA-N
Tcm Name
台湾翠柏
Tcm Name2
TAI WAN CUI BAI
Mol2 Path
/TCM_database/2007_3d_all/15513.mol2
Reference
4297
Num Hdonors
2
Tcm Name En
Taiwan Incense Cedar
Drug Likeness
0.407
Num Hacceptors
2
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C(=O)O)C
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C(=O)O)C
Herb Alias Names
Isonerylgeraniol-18-oic acid97208-66-7(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acidIsonerylgeraniol-18-OateCHEBI:182577AKOS040734007NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
Molecular Weight
320.240
Molecular Weight
320.5 g/mol
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.226
Quantitative Estimate Of Drug Likeness（Qed）
0.407