Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36447
- Core Entity Id
- 43705
- Source Entity Count
- 1
- Preferred Name
- Villoside
- Name En
- Pubchem Id
- 162999819
- Smiles Canonical
- CC1CCC2C1C(=O)OCC2COC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C16H26O8
- Molecular Weight
- 346.3760
- Inchikey
- PLSSBWGEYMENGJ-HXNBCDBHSA-N
- Inchi
- InChI=1S/C16H26O8/c1-7-2-3-9-8(5-22-15(21)11(7)9)6-23-16-14(20)13(19)12(18)10(4-17)24-16/h7-14,16-20H,2-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14+,16+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@@H]1C(=O)OC[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3618
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Villoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Villoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Villoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Villoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
villoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50276-99-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
50276-99-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801318634
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801318634
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
50276-99-8DTXSID801318634
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047920
Npass
NPC225562
Tcmid
22463
Sym Map
SMIT18166
Tcm Id
194
Pub Chem
162999819
Tcmbank
TCMBANKIN035794
Etcm Ingredient
Villoside
Itcmdb Generated
ITX-INGREDIENT-C1A4F0C23EF7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H26O8/c1-7-2-3-9-8(5-22-15(21)11(7)9)6-23-16-14(20)13(19)12(18)10(4-17)24-16/h7-14,16-20H,2-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14+,16+/m0/s1
Mol Wt
346.376
Smiles
CC1CCC2C1C(=O)OCC2COC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-1.361799999999998
Version
v1,v2
In Ch Ikey
PLSSBWGEYMENGJ-HXNBCDBHSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.46
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@H]1C(=O)OC[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1CCC2C1C(=O)OCC2COC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
50276-99-8DTXSID801318634
Molecular Weight
346.160
Molecular Formula
C16H26O8
Molecular Formula
C16H26O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.460