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
- 11769
- Core Entity Id
- 16251
- Source Entity Count
- 1
- Preferred Name
- Asystoside
- Name En
- Pubchem Id
- 102376770
- Smiles Canonical
- CCCCCC(C=C)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
- C25H44O15
- Molecular Weight
- 584.6120
- Inchikey
- FXENSHPEOIVUMK-JTAAIZKMSA-N
- Inchi
- InChI=1S/C25H44O15/c1-3-5-6-7-11(4-2)37-25-22(40-24-21(34)18(31)16(29)13(8-26)38-24)19(32)17(30)14(39-25)10-36-23-20(33)15(28)12(27)9-35-23/h4,11-34H,2-3,5-10H2,1H3/t11-,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1
- Isomeric Smiles
- CCCCC[C@H](C=C)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
- -3.7747
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asystoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asystoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asystoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
asystoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017262HBIN024766
Npass
NPC175652
Tcmid
19526663
Pub Chem
102376770
Tcmbank
TCMBANKIN043571TCMBANKIN060854
Etcm Ingredient
Asystoside
Itcmdb Generated
ITX-INGREDIENT-5A1EE0692DDE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H44O15/c1-3-5-6-7-11(4-2)37-25-22(40-24-21(34)18(31)16(29)13(8-26)38-24)19(32)17(30)14(39-25)10-36-23-20(33)15(28)12(27)9-35-23/h4,11-34H,2-3,5-10H2,1H3/t11-,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1
Mol Wt
584.6120000000004
Smiles
CCCCCC(C=C)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
-3.774699999999991
In Ch Ikey
FXENSHPEOIVUMK-JTAAIZKMSA-N
Mol2 Path
/TCM_database/2007_3d_all/01952.mol2
Reference
2589
Num Hdonors
9
Drug Likeness
0.075
Num Hacceptors
15
Isomeric Smiles
CCCCC[C@H](C=C)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
CCCCCC(C=C)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
584.270
Molecular Weight
584.6 g/mol
Molecular Formula
C25H44O15
Molecular Formula
C25H44O15
Molecular Formula
C25H44O15
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.075