Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32525
- Core Entity Id
- 39343
- Source Entity Count
- 1
- Preferred Name
- Sanleng
- Name En
- Pubchem Id
- 5321100
- Smiles Canonical
- C([H])([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C( O[H])=O
- Molecular Formula
- C18H34O5
- Molecular Weight
- 330.4650
- Inchikey
- KFPLVZLISLBBSJ-BUHFOSPRSA-N
- Inchi
- InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
- Isomeric Smiles
- CCCCCCCCC(C(/C=C/C(CCCCC(=O)O)O)O)O
- Cas Id
- 163860-24-0
- Ob Score
- 13.3656
- Mol Logp
- 3.0209
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sanleng
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanleng
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sanleng
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanleng Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanleng acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sanleng acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanleng acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sanleng acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sanleng
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sanleng
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三棱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN LENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Burreed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sanleng Acid三棱SAN LENGCommon Burreed
Cross References
Trusted external identifiers retained for this final record.
Cas
163860-24-0
Herb
HBIN043046HBIN043047
Npass
NPC32141
Tcmid
19280
Tcmsp
MOL001313MOL009325
Sym Map
SMIT03756SMIT10470SMIT17573
Pub Chem
5321100
Tcmbank
TCMBANKIN025908TCMBANKIN054511
Etcm Ingredient
Sanleng acidsanleng
Itcmdb Generated
ITX-INGREDIENT-6A2A37E81204ITX-INGREDIENT-7FF41B1EEDF1ITX-INGREDIENT-BEBD2D1A5B67
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
Mol Wt
330.465
Cas Id
163860-24-0
Smiles
C([H])([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(
O[H])=O
Mol Log P
3.020900000000002
Version
v1,v2
In Ch Ikey
KFPLVZLISLBBSJ-BUHFOSPRSA-N
Ob Score
13.36564713.3656474113.366
Suppress
01
Tcm Name
三棱
Tcm Name2
SAN LENG
Mol2 Path
/TCM_database/2003_3d_all/7494.mol2
Reference
480
Num Hdonors
4
Tcm Name En
Common Burreed
Drug Likeness
0.273
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCC(C(/C=C/C(CCCCC(=O)O)O)O)O
Molecule Weight
330.52
Canonical Smiles
CCCCCCCCC(C(C=CC(CCCCC(=O)O)O)O)O
Molecular Weight
330.240
Molecular Weight
330.46
Molecule Formula
C18H34O5
Molecular Formula
C18H34O5
Molecular Formula
C18H34O5
Molecular Formula
C18H34O5
Num Rotatable Bonds
15
Link Ingredient Id
10470.0
Fda Maximum Daily Dose (Fdamdd)
0.9450.952
Quantitative Estimate Of Drug Likeness（Qed）
0.273