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
- 21288
- Core Entity Id
- 26849
- Source Entity Count
- 1
- Preferred Name
- Heracleifolinoside e
- Name En
- Pubchem Id
- 177825933
- Smiles Canonical
- CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CC=C5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)O)OC8C(C(C(C(O8)CO)O)O)O
- Molecular Formula
- C43H68O16
- Molecular Weight
- 841.1100
- Inchikey
- KJCKZAQMQAILFR-HDQYAKTGSA-N
- Inchi
- InChI=1S/C41H66O15/c1-18-14-20(31(36(4,5)50)55-33-29(48)27(46)26(45)21(15-42)53-33)56-41(51)30(18)37(6)12-13-40-17-39(40)11-10-24(54-32-28(47)25(44)19(43)16-52-32)35(2,3)22(39)8-9-23(40)38(37,7)34(41)49/h9,18-22,24-34,42-51H,8,10-17H2,1-7H3/t18-,19-,20-,21-,22+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,37-,38-,39-,40+,41-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 10.8916
- Mol Logp
- 0.3000
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 248.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heracleifolinoside E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heracleifolinoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heracleifolinoside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heracleifolinoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heracleifolinoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heracleifolinoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029127
Tcmsp
MOL012036
Sym Map
SMIT12850
Tcmbank
TCMBANKIN010047
Etcm Ingredient
Heracleifolinoside E
Itcmdb Generated
ITX-INGREDIENT-30EEC3902813
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
10.8915577910.89155810.892
Suppress
0
Molecule Weight
841.11
Molecular Weight
840.450
Molecular Weight
841.11
Molecular Formula
C43H68O16
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.118