ITCMDBv1
IngredientID 20875

Gynoside c

C41H70O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20875
Core Entity Id
26385
Source Entity Count
1
Preferred Name
Gynoside c
Name En
Pubchem Id
21580244
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)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
C41H70O13
Molecular Weight
770.9980
Inchikey
QAKYPUDKYKSDPU-UWAAPKNFSA-N
Inchi
InChI=1S/C41H70O13/c1-36(2)24-10-15-39(6)25(17-21(43)28-20(9-14-40(28,39)7)41(8)16-12-27(54-41)37(3,4)49)38(24,5)13-11-26(36)52-35-33(29(45)22(44)19-50-35)53-34-32(48)31(47)30(46)23(18-42)51-34/h20-35,42-49H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,38-,39+,40+,41-/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](CO6)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
1.9993
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.1750
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Gynoside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gynoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gynoside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gynoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gynoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gynoside c
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
Name
Gynoside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gynoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gynoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-Dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

绞股蓝JIAO GU LANFiveleaf GynostemmaGynoside A(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-Dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028594HBIN028592
Npass
NPC263492NPC169561
Tcmid
91179115
Sym Map
SMIT24336SMIT24334
Pub Chem
2158024421580242
Tcmbank
TCMBANKIN046276TCMBANKIN049464
Etcm Ingredient
Gynoside CGynoside A
Itcmdb Generated
ITX-INGREDIENT-920A6F7ECC23ITX-INGREDIENT-CB3A97005C4DITX-INGREDIENT-300967FECF84ITX-INGREDIENT-7E5E699D3A3D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H70O13/c1-36(2)24-10-15-39(6)25(17-21(43)28-20(9-14-40(28,39)7)41(8)16-12-27(54-41)37(3,4)49)38(24,5)13-11-26(36)52-35-33(29(45)22(44)19-50-35)53-34-32(48)31(47)30(46)23(18-42)51-34/h20-35,42-49H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,38-,39+,40+,41-/m0/s1
Mol Wt
770.9980000000007
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)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
1.999300000000002
Version
v2
In Ch Ikey
QAKYPUDKYKSDPU-UWAAPKNFSA-N
Suppress
0
Tcm Name
绞股蓝
Tcm Name2
JIAO GU LAN
Mol2 Path
/TCM_database/2007_3d_all/09118.mol2
Reference
4757
Num Hdonors
8
Tcm Name En
Fiveleaf Gynostemma
Drug Likeness
0.175
Num Hacceptors
13
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](CO6)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(CO4)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
770.480
Molecular Weight
771 g/mol
Molecular Formula
C41H70O13
Molecular Formula
C41H70O13
Molecular Formula
C41H70O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.536
Quantitative Estimate Of Drug Likeness（Qed）
0.175