Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17717
- Core Entity Id
- 22865
- Source Entity Count
- 1
- Preferred Name
- (e)-2-ethylnonacos-2-enal
- Name En
- Pubchem Id
- 5317016
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCC=C(CC)C=O
- Molecular Formula
- C31H60O
- Molecular Weight
- 448.8200
- Inchikey
- OGSVWBDEBNOQIG-OWWNRXNESA-N
- Inchi
- InChI=1S/C31H60O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(4-2)30-32/h29-30H,3-28H2,1-2H3/b31-29+
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(\CC)/C=O
- Cas Id
- Ob Score
- 18.4145
- Mol Logp
- 11.2941
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.0690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-2-Ethylnonacos-2-Enal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-ethylnonacos-2-enal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-2-ethylnonacos-2-enal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-2-ethylnonacos-2-enal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-2-ethylnonacos-2-enal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E)-2-Ethyl-2-nonacosenal
Role
alias
Source
TCMBank
Preferred
No
Name
鸡蛋参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ConvoIvuIate AsiabeII
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-2-Ethyl-2-nonacosenal鸡蛋参JI DAN SHENConvoIvuIate AsiabeII
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024630
Npass
NPC104839
Tcmid
7464
Tcmsp
MOL003580
Sym Map
SMIT05629SMIT19180
Pub Chem
5317016
Tcmbank
TCMBANKIN029924TCMBANKIN051273
Etcm Ingredient
(E)-2-ethylnonacos-2-enal
Itcmdb Generated
ITX-INGREDIENT-54AB995582F9ITX-INGREDIENT-ECC85E61B34A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H60O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(4-2)30-32/h29-30H,3-28H2,1-2H3/b31-29+
Mol Wt
448.8200000000003
Smiles
C([H])([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([
H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])=O
Mol Log P
11.29409999999999
Version
v1,v2
In Ch Ikey
OGSVWBDEBNOQIG-OWWNRXNESA-N
Ob Score
18.4145029218.41450318.415
Suppress
0
Tcm Name
鸡蛋参
Tcm Name2
JI DAN SHEN
Mol2 Path
/TCM_database/2003_3d_all/2668.mol2
Reference
779
Num Hdonors
0
Tcm Name En
ConvoIvuIate AsiabeII
Drug Likeness
0.069
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(\CC)/C=O
Molecule Weight
448.91
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCC=C(CC)C=O
Molecular Weight
448.460
Molecular Weight
448.91
Molecular Formula
C31H60O
Molecular Formula
C31H60O
Molecular Formula
C31H60O
Num Rotatable Bonds
27
Fda Maximum Daily Dose (Fdamdd)
0.441
Quantitative Estimate Of Drug Likeness（Qed）
0.069