ITCMDBv1
IngredientID 33079

Senegin ii

C70H104O32

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33079
Core Entity Id
39961
Source Entity Count
1
Preferred Name
Senegin ii
Name En
Pubchem Id
118701657
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O
Molecular Formula
C70H104O32
Molecular Weight
1457.5700
Inchikey
MNXFXXWQAAMVMW-JEIATDTDSA-N
Inchi
InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C=C9)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.2274
Num H Donors
16
Num H Acceptors
31
Num Rotatable Bonds
19
Drug Likeness
0.0300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Senegin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Senegin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
senegin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl]-beta-D-fucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl]-beta-D-fucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
34366-31-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
34366-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C08978
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08978
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9110
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9110
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318364
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101318364
Role
alias
Source
itcmdb_public
Preferred
No
Name
E,Z-senegin II
Role
alias
Source
HERB_v2
Preferred
No
Name
E,Z-senegin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-(3-(3,4-dimethoxyphenyl)prop-2-enoyl)-1-O-((2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl)-beta-D-galactopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl]-beta-D-fucopyranoside34366-31-9C08978CHEBI:9110DTXSID101318364E,Z-senegin IIbeta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-(3-(3,4-dimethoxyphenyl)prop-2-enoyl)-1-O-((2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl)-beta-D-galactopyranosebeta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043705
Npass
NPC258893
Tcmid
19700
Pub Chem
11870165711953920
Tcmbank
TCMBANKIN008447

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1
Mol Wt
1457.570000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O
Mol Log P
-2.227399999999992
In Ch Ikey
MNXFXXWQAAMVMW-JEIATDTDSA-N
Num Hdonors
16
Drug Likeness
0.03
Num Hacceptors
31
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C=C9)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O
Herb Alias Names
34366-31-9E,Z-senegin IICHEBI:91103-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl]-beta-D-fucopyranosidebeta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose3-O-beta-D-glucopyranosylpresenegenin-28-O-(beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl)-beta-D-fucopyranosidebeta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-(3-(3,4-dimethoxyphenyl)prop-2-enoyl)-1-O-((2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl)-beta-D-galactopyranoseC08978DTXSID101318364
Molecular Weight
1457.6 g/mol
Molecular Formula
C70H104O32
Molecular Formula
C70H104O32
Num Rotatable Bonds
19