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
- 20874
- Core Entity Id
- 26384
- Source Entity Count
- 1
- Preferred Name
- Gynoside b
- Name En
- Pubchem Id
- 21580243
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CCC(O7)C(C)(C)O)C)C)O)C)C
- Molecular Formula
- C42H72O14
- Molecular Weight
- 801.0240
- Inchikey
- VBWLFPXNVMBQCR-HJMNTHRUSA-N
- Inchi
- InChI=1S/C42H72O14/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8)16-12-27(56-42)38(3,4)51)39(24,5)13-11-26(37)54-36-34(32(49)30(47)23(19-44)53-36)55-35-33(50)31(48)29(46)22(18-43)52-35/h20-36,43-51H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3602
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gynoside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gynoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gynoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gynoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gynoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gynoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028593
Npass
NPC252104
Tcmid
9116
Sym Map
SMIT24335
Pub Chem
21580243
Tcmbank
TCMBANKIN044833
Etcm Ingredient
Gynoside B
Itcmdb Generated
ITX-INGREDIENT-B85725E8D436ITX-INGREDIENT-E1239A0CF1A7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H72O14/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8)16-12-27(56-42)38(3,4)51)39(24,5)13-11-26(37)54-36-34(32(49)30(47)23(19-44)53-36)55-35-33(50)31(48)29(46)22(18-43)52-35/h20-36,43-51H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1
Mol Wt
801.0240000000008
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CCC(O7)C(C)(C)O)C)C)O)C)C
Mol Log P
1.360200000000003
Version
v2
In Ch Ikey
VBWLFPXNVMBQCR-HJMNTHRUSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09117.mol2
Reference
4757
Num Hdonors
9
Drug Likeness
0.158
Num Hacceptors
14
Isomeric Smiles
C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CCC(O7)C(C)(C)O)C)C)O)C)C
Molecular Weight
800.490
Molecular Weight
801 g/mol
Molecular Formula
C42H72O14
Molecular Formula
C42H72O14
Molecular Formula
C42H72O14
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.133
Quantitative Estimate Of Drug Likeness（Qed）
0.158