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
- 22057
- Core Entity Id
- 27701
- Source Entity Count
- 1
- Preferred Name
- Ilicifolioside b
- Name En
- Pubchem Id
- 11135762
- Smiles Canonical
- C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C25H44O16
- Molecular Weight
- 600.6110
- Inchikey
- QZVLTTWIHASKNB-JTAAIZKMSA-N
- Inchi
- InChI=1S/C25H44O16/c1-2-11(6-4-3-5-7-26)38-25-22(41-24-21(35)18(32)16(30)13(8-27)39-24)19(33)17(31)14(40-25)10-37-23-20(34)15(29)12(28)9-36-23/h2,11-35H,1,3-10H2/t11-,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1
- Isomeric Smiles
- C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.8023
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilicifolioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ilicifolioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ilicifolioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ilicifolioside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030031
Tcmid
10987
Pub Chem
11135762
Tcmbank
TCMBANKIN037801
Etcm Ingredient
Ilicifolioside B
Itcmdb Generated
ITX-INGREDIENT-B8130DA99509
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H44O16/c1-2-11(6-4-3-5-7-26)38-25-22(41-24-21(35)18(32)16(30)13(8-27)39-24)19(33)17(31)14(40-25)10-37-23-20(34)15(29)12(28)9-36-23/h2,11-35H,1,3-10H2/t11-,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1
Mol Wt
600.6110000000003
Smiles
C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-4.802299999999988
In Ch Ikey
QZVLTTWIHASKNB-JTAAIZKMSA-N
Mol2 Path
/TCM_database/2007_3d_all/10989.mol2
Reference
3397
Num Hdonors
10
Drug Likeness
0.066
Num Hacceptors
16
Isomeric Smiles
C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
600.260
Molecular Formula
C25H44O16
Molecular Formula
C25H44O16
Molecular Formula
C25H44O16
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.066