ITCMDBv1
IngredientID 28554

Onjisaponin d

C75H112O35

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28554
Core Entity Id
34922
Source Entity Count
1
Preferred Name
Onjisaponin d
Name En
Pubchem Id
131801346
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O
Molecular Formula
C75H112O35
Molecular Weight
1573.6860
Inchikey
QSTBHNPMHXYCII-KJCIHCEPSA-N
Inchi
InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/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](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O
Cas Id
35906-36-6
Ob Score
Mol Logp
-3.3842
Num H Donors
18
Num H Acceptors
34
Num Rotatable Bonds
20
Drug Likeness
0.0260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Onjisaponin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Onjisaponin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Senegin Iii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Onjisaponin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Onjisaponin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Onjisaponin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onjisaponin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Onjisaponin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onjisaponin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senegin Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
onjisaponin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
onjisaponin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
onjisaponin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-O-beta-D-Glucopyranosylpresenegenin-28-O-(2-(beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl))-3-(alpha-L-rhamnopyranosyl)-4-(4'-methoxycinnamoyl)-beta-D-fucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-beta-D-glucopyranosylpresenegenin-28-O-[2-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl]]-3-(alpha-L-rhamnopyranosyl)-4-[4'-methoxycinnamoyl]-beta-D-fucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
35906-36-6
Role
alias
Source
HERB_v2
Preferred
No
Name
35906-36-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-deoxy-alpha-L-mannopyranosyl-(1->3)-(beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2))-6-deoxy-1-O-((2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl)-4-O-(3-(4-methoxyphenyl)prop-2-enoyl)-beta-D-galactopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66469
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66469
Role
alias
Source
itcmdb_public
Preferred
No
Name
ONJISAPONIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
Onjisaponin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Senegin III
Role
alias
Source
HERB_v2
Preferred
No
Name
Senegin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinegin 3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinegin 3
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Onjisaponin BSenegin Iii3-O-beta-D-Glucopyranosylpresenegenin-28-O-(2-(beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl))-3-(alpha-L-rhamnopyranosyl)-4-(4'-methoxycinnamoyl)-beta-D-fucopyranoside3-O-beta-D-glucopyranosylpresenegenin-28-O-[2-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl]]-3-(alpha-L-rhamnopyranosyl)-4-[4'-methoxycinnamoyl]-beta-D-fucopyranoside35906-36-66-deoxy-alpha-L-mannopyranosyl-(1->3)-(beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2))-6-deoxy-1-O-((2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl)-4-O-(3-(4-methoxyphenyl)prop-2-enoyl)-beta-D-galactopyranose6-deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranoseCHEBI:66469Sinegin 3

Cross References

Trusted external identifiers retained for this final record.

Cas
35906-36-6
Herb
HBIN038154HBIN038156
Npass
NPC151110
Tcmid
1609424360
Sym Map
SMIT25837SMIT25839SMIT26753
Tcm Id
19151917
Pub Chem
13180134621669942
Tcmbank
TCMBANKIN024942TCMBANKIN043635
Etcm Ingredient
onjisaponin B
Itcmdb Generated
ITX-INGREDIENT-1DD1EE80ED7FITX-INGREDIENT-A1B53393D004ITX-INGREDIENT-BAA5D4C845E0ITX-INGREDIENT-C97A1E7F1100

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredientsOther ingredients
In Ch I
InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1
Mol Wt
1573.686
Cas Id
35906-36-6
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)OCCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O)C
Mol Log P
-3.384200000000007
Version
v2
In Ch Ikey
QSTBHNPMHXYCII-KJCIHCEPSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16104.mol2
Reference
2914
Num Hdonors
18
Drug Likeness
0.026
Num Hacceptors
34
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O
Herb Alias Names
35906-36-6Senegin IIISinegin 3CHEBI:664693-O-beta-D-glucopyranosylpresenegenin-28-O-[2-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl]]-3-(alpha-L-rhamnopyranosyl)-4-[4'-methoxycinnamoyl]-beta-D-fucopyranoside6-deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose3-O-beta-D-Glucopyranosylpresenegenin-28-O-(2-(beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl))-3-(alpha-L-rhamnopyranosyl)-4-(4'-methoxycinnamoyl)-beta-D-fucopyranoside6-deoxy-alpha-L-mannopyranosyl-(1->3)-(beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2))-6-deoxy-1-O-((2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl)-4-O-(3-(4-methoxyphenyl)prop-2-enoyl)-beta-D-galactopyranoseSenegin III
Molecular Weight
1572.700
Molecular Weight
01573.67
Molecule Formula
C75H112O35
Molecular Formula
C75H112O35
Molecular Formula
C75H112O35
Molecular Formula
C75H112O35
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.026