ITCMDBv1
IngredientID 28557

Onjisaponin f

C75H112O36

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Relationship Network

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

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28557
Core Entity Id
34926
Source Entity Count
1
Preferred Name
Onjisaponin f
Name En
Pubchem Id
10701737
Smiles Canonical
CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
Molecular Formula
C75H112O36
Molecular Weight
1589.6850
Inchikey
HDLNHPZHTNFCNP-JJEFWQELSA-N
Inchi
InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
Cas Id
79103-90-5
Ob Score
7.7020
Mol Logp
-3.1148
Num H Donors
17
Num H Acceptors
35
Num Rotatable Bonds
22
Drug Likeness
0.0240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Onjisaponin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Onjisaponin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onjisaponin F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Onjisaponin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onjisaponin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
79103-90-5
Role
alias
Source
HERB_v2
Preferred
No
Name
79103-90-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032946073
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032946073
Role
alias
Source
HERB_v2
Preferred
No
Name
C17417
Role
alias
Source
HERB_v2
Preferred
No
Name
C17417
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81073
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81073
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0019535
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0019535
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56961
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-56961
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2216
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2216
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-32201
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-32201
Role
alias
Source
itcmdb_public
Preferred
No
Name
OnjisaponinF
Role
alias
Source
HERB_v2
Preferred
No
Name
OnjisaponinF
Role
alias
Source
itcmdb_public
Preferred
No
Name
onjisaponin f
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

79103-90-5AKOS032946073C17417CHEBI:81073CS-0019535DA-56961HY-N2216MS-32201OnjisaponinF

Cross References

Trusted external identifiers retained for this final record.

Cas
79103-90-5
Herb
HBIN038158
Npass
NPC130022
Tcmid
16096
Tcmsp
MOL009996
Sym Map
SMIT11075SMIT16999
Tcm Id
1913
Pub Chem
10701737
Tcmbank
TCMBANKIN021531
Etcm Ingredient
Onjisaponin F
Itcmdb Generated
ITX-INGREDIENT-3344ADDE76F2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1
Mol Wt
1589.685000000001
Cas Id
79103-90-5
Smiles
CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
Mol Log P
-3.114800000000002
Version
v1,v2
In Ch Ikey
HDLNHPZHTNFCNP-JJEFWQELSA-N
Ob Score
7.7027.7023455777.702346
Suppress
1
Num Hdonors
17
Drug Likeness
0.024
Num Hacceptors
35
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
Molecule Weight
1587.89
Canonical Smiles
CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
Herb Alias Names
79103-90-5OnjisaponinFCHEBI:81073HY-N2216AKOS032946073DA-56961MS-32201CS-0019535C17417
Molecular Weight
1586.710
Molecular Weight
1589.67
Molecular Formula
C76H114O35
Molecular Formula
C75H112O36
Molecular Formula
C75H112O36
Num Rotatable Bonds
22
Link Ingredient Id
11075.0
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.033