ITCMDBv1
IngredientID 26573

Momordin iic

C47H74O18

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26573
Core Entity Id
32725
Source Entity Count
1
Preferred Name
Momordin iic
Name En
Pubchem Id
134611793
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Formula
C47H74O18
Molecular Weight
927.0910
Inchikey
BAJBCZHVQXVBMJ-BJEVZSKZSA-N
Inchi
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.8719
Num H Donors
10
Num H Acceptors
17
Num Rotatable Bonds
8
Drug Likeness
0.0920
Polar Surface Area
292.0000
Molecular Volume
627.0000
Alogp
2.0000

Names

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

Name
Momordin IIc
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Momordin iic
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Momordin iic
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
momordin IIc
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
落葵花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO KUI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Vinespinach flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-((4,4,6a,6b,11,11,14b-heptamethyl-8a-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((3,4,5-trihydroxyoxan-2-yl)oxy)oxane-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-((4,4,6a,6b,11,11,14b-heptamethyl-8a-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((3,4,5-trihydroxyoxan-2-yl)oxy)oxane-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
96990-19-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
96990-19-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763729
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763729
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001317987
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001317987
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7615
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7615
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-beta-D-xylopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-beta-D-xylopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

落葵花LUO KUI HUARed Vinespinach flower(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid6-((4,4,6a,6b,11,11,14b-heptamethyl-8a-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((3,4,5-trihydroxyoxan-2-yl)oxy)oxane-2-carboxylate96990-19-1AKOS040763729DTXSID001317987HY-N7615beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-beta-D-xylopyranosyl-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035651
Tcmid
14902
Pub Chem
13461179314162557
Tcmbank
TCMBANKIN044431
Etcm Ingredient
momordin IIc
Itcmdb Generated
ITX-INGREDIENT-D8FDFE3314F9

Attributes

Merged source attributes and domain-specific metadata.

Alog P
2
In Ch I
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
Mol Wt
927.0910000000007
37 Flag
37
C Count
47
Mol Log P
0.871900000000005
N Count
0
O Count
18
P Count
0
S Count
0
In Ch Ikey
BAJBCZHVQXVBMJ-BJEVZSKZSA-N
Tcm Name
落葵花
Tcm Name2
LUO KUI HUA
Mol2 Path
/TCM_database/2007_3d_all/14910.mol2
Reference
3544
Num Hdonors
10
Tcm Name En
Red Vinespinach flower
Num H Donors
10
Drug Likeness
0.092
Num Hacceptors
17
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
Num H Acceptors
18
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Herb Alias Names
96990-19-1(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-beta-D-xylopyranosyl-(2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid6-((4,4,6a,6b,11,11,14b-heptamethyl-8a-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((3,4,5-trihydroxyoxan-2-yl)oxy)oxane-2-carboxylate6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateDTXSID001317987HY-N7615AKOS040763729
Molecular Weight
926.490
Molecular Volume
627
Molecular Weight
927
Molecular Formula
C47H74O18
Molecular Formula
C47H74O18
Num Rotatable Bonds
8
Num Rotatable Bonds
9
Molecular Polar Surface Area
292
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.092