Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21181
- Core Entity Id
- 26729
- Source Entity Count
- 1
- Preferred Name
- Heloniogenin
- Name En
- Pubchem Id
- 24893490
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C)OC1
- Molecular Formula
- C27H42O4
- Molecular Weight
- 430.6290
- Inchikey
- XWCNCRAHMRTGCU-COMCJOLMSA-N
- Inchi
- InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16?,18?,19-,20-,21-,22?,23-,24?,25+,26-,27?/m1/s1
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)C[C@H]4[C@@]3([C@@H](C[C@@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O)C)O)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 4.6847
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heloniogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heloniogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heloniogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heloniogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heloniogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028986
Npass
NPC176861
Tcmid
9333
Sym Map
SMIT15712
Pub Chem
24893490
Tcmbank
TCMBANKIN023771
Etcm Ingredient
Heloniogenin
Itcmdb Generated
ITX-INGREDIENT-7ECF3B1FB648
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16?,18?,19-,20-,21-,22?,23-,24?,25+,26-,27?/m1/s1
Mol Wt
430.6290000000002
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C)OC1
Mol Log P
4.684700000000005
Version
v1,v2
In Ch Ikey
XWCNCRAHMRTGCU-COMCJOLMSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.548
Num Hacceptors
4
Isomeric Smiles
CC1CCC2(C(C3C(O2)C[C@H]4[C@@]3([C@@H](C[C@@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O)C)O)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C)OC1
Molecular Weight
430.310
Molecule Formula
C27H42O4
Molecular Formula
C27H42O4
Molecular Formula
C27H42O4
Molecular Formula
C27H42O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.548