ITCMDBv1
IngredientID 9089

96990-18-0

C41H64O13

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9089
Core Entity Id
13269
Source Entity Count
1
Preferred Name
96990-18-0
Name En
Pubchem Id
131676211
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)O)C
Molecular Formula
C41H64O13
Molecular Weight
764.9500
Inchikey
HWYBGIDROCYPOE-WEAQAMGWSA-N
Inchi
InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/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)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
Cas Id
195971-47-2
Ob Score
10.7696
Mol Logp
3.6134
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.1520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
96990-18-0
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
96990-18-0
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
96990-18-0
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
96990-18-0
Role
preferred
Source
TCMBank
Preferred
Yes
Name
96990-18-0
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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]oxy-oxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyr
Role
alias
Source
TCMBank
Preferred
No
Name
195971-47-2
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:183931
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:183931
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470172
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470172
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00914234
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00914234
Role
alias
Source
HERB_v2
Preferred
No
Name
Momordin 1c
Role
alias
Source
HERB_v2
Preferred
No
Name
Momordin 1c
Role
alias
Source
itcmdb_public
Preferred
No
Name
Momordin Ic
Role
alias
Source
HERB_v2
Preferred
No
Name
Momordin-Ic
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16556181
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16556181
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scoparianoside B
Role
alias
Source
HERB_v2
Preferred
No
Name
Scoparianoside B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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]oxy-oxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyr195971-47-2CHEBI:183931CHEMBL470172DTXSID00914234Momordin 1cMomordin IcMomordin-IcSCHEMBL16556181Scoparianoside B

Cross References

Trusted external identifiers retained for this final record.

Cas
195971-47-2
Herb
HBIN014023
Tcmsp
MOL002214
Sym Map
SMIT04505
Pub Chem
131676211176596
Tcmbank
TCMBANKIN024256
Etcm Ingredient
96990-18-0
Itcmdb Generated
ITX-INGREDIENT-135A4E8A1CDF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1
Mol Wt
764.9500000000007
Cas Id
195971-47-2
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)O)C
Mol Log P
3.613400000000005
Version
v1,v2
In Ch Ikey
HWYBGIDROCYPOE-WEAQAMGWSA-N
Ob Score
10.7696105810.76961110.77
Suppress
0
Num Hdonors
7
Drug Likeness
0.152
Num Hacceptors
11
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)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
Molecule Weight
765.05
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)O)C
Herb Alias Names
Momordin IcMomordin 1c(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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 acidCHEMBL470172Scoparianoside BMomordin-IcSCHEMBL16556181DTXSID00914234CHEBI:183931
Molecular Weight
764.430
Molecular Weight
764.94
Molecular Formula
C41H64O13
Molecular Formula
C41H64O13
Molecular Formula
C41H64O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.050
Quantitative Estimate Of Drug Likeness（Qed）
0.152