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
- 20922
- Core Entity Id
- 26438
- Source Entity Count
- 1
- Preferred Name
- Gypenoside v
- Name En
- Pubchem Id
- 24893925
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)O)O)O)O)O)O
- Molecular Formula
- C54H92O22
- Molecular Weight
- 1093.3080
- Inchikey
- YQKCHRBAJSATCG-NVEQJGNBSA-N
- Inchi
- InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25?,26-,27-,28-,29-,30?,31?,32?,33?,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46?,47+,48+,49-,51+,52-,53-,54+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(CCC=C(C)C)C3CC[C@@]4(C3[C@@H](CC5[C@]4(CCC6[C@@]5(CCC(C6(C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1750
- Num H Donors
- 14
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gypenoside V
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside V
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绞股蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO GU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fiveleaf Gynostemma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
绞股蓝JIAO GU LANFiveleaf Gynostemma
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028659
Npass
NPC283615
Tcmid
9125
Sym Map
SMIT24344
Pub Chem
24893925
Tcmbank
TCMBANKIN045391
Etcm Ingredient
Gypenoside V
Itcmdb Generated
ITX-INGREDIENT-02318B58DBE3ITX-INGREDIENT-FD626DE29D32
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25?,26-,27-,28-,29-,30?,31?,32?,33?,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46?,47+,48+,49-,51+,52-,53-,54+/m1/s1
Mol Wt
1093.308000000001
Mol Log P
-1.17499999999999
Version
v2
In Ch Ikey
YQKCHRBAJSATCG-NVEQJGNBSA-N
Suppress
0
Tcm Name
绞股蓝
Tcm Name2
JIAO GU LAN
Mol2 Path
/TCM_database/2007_3d_all/09126.mol2
Reference
2, 1521
Num Hdonors
14
Tcm Name En
Fiveleaf Gynostemma
Drug Likeness
0.068
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(CCC=C(C)C)C3CC[C@@]4(C3[C@@H](CC5[C@]4(CCC6[C@@]5(CCC(C6(C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)O)O)O)O)O)O
Molecular Weight
1092.610
Molecular Formula
C54H92O22
Molecular Formula
C54H92O22
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.068