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
- 20932
- Core Entity Id
- 26450
- Source Entity Count
- 1
- Preferred Name
- Gypenoside xliv
- Name En
- Pubchem Id
- 5317917
- Smiles Canonical
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
- Molecular Formula
- C47H80O18
- Molecular Weight
- 933.1390
- Inchikey
- WHUNAZYGTKYZFF-BXLDJUIDSA-N
- Inchi
- InChI=1S/C47H80O18/c1-21(2)9-8-14-47(7,65-43-40(59)37(56)34(53)29(63-43)20-60-41-38(57)35(54)32(51)27(18-48)61-41)24-13-16-46(6)31(24)26(50)17-25-22-10-11-30(44(3,4)23(22)12-15-45(25,46)5)64-42-39(58)36(55)33(52)28(19-49)62-42/h9,22-43,48-59H,8,10-20H2,1-7H3/t22?,23?,24?,25?,26?,27-,28-,29-,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45?,46?,47?/m1/s1
- Isomeric Smiles
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- 3.5120
- Mol Logp
- -0.4169
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gypenoside XLIV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside XLIV
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside Xliv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside xliv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside xliv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gypenoside xliv
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028676
Npass
NPC306656
Tcmid
9152
Tcmsp
MOL009948
Sym Map
SMIT11028
Pub Chem
5317917
Tcmbank
TCMBANKIN024737
Etcm Ingredient
Gypenoside XLIV
Itcmdb Generated
ITX-INGREDIENT-782591341E27
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C47H80O18/c1-21(2)9-8-14-47(7,65-43-40(59)37(56)34(53)29(63-43)20-60-41-38(57)35(54)32(51)27(18-48)61-41)24-13-16-46(6)31(24)26(50)17-25-22-10-11-30(44(3,4)23(22)12-15-45(25,46)5)64-42-39(58)36(55)33(52)28(19-49)62-42/h9,22-43,48-59H,8,10-20H2,1-7H3/t22?,23?,24?,25?,26?,27-,28-,29-,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45?,46?,47?/m1/s1
Mol Wt
933.1390000000008
Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
Mol Log P
-0.4168999999999932
Version
v1,v2
In Ch Ikey
WHUNAZYGTKYZFF-BXLDJUIDSA-N
Ob Score
3.5123.5123193.51231938
Suppress
0
Num Hdonors
12
Drug Likeness
0.083
Num Hacceptors
18
Isomeric Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
Molecule Weight
933.27
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
Molecular Weight
932.530
Molecular Weight
933.27
Molecular Formula
C47H80O18
Molecular Formula
C47H80O18
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.083