Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35893
- Core Entity Id
- 43084
- Source Entity Count
- 1
- Preferred Name
- Triterpenoidsaponin
- Name En
- Pubchem Id
- 73362
- Smiles Canonical
- CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4(C6=CCC7(C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
- Molecular Formula
- C65H102O29
- Molecular Weight
- 1347.5020
- Inchikey
- BMCOIOWWHJTOPU-PIZJLCQLSA-N
- Inchi
- InChI=1S/C65H102O29/c1-27-45-47(90-51-42(79)36(73)30(70)23-84-51)44(81)53(86-27)91-48-37(74)31(71)24-85-54(48)94-56(82)65-17-15-57(2,3)25-62(65,8)34-12-14-64(10)61(7)20-29(69)50(59(5,26-67)33(61)11-13-63(64,9)60(34,6)16-18-65)93-55-49(40(77)38(75)32(22-66)87-55)92-52-43(80)39(76)41(78)46(89-52)28(68)19-58(4,83)21-35(72)88-45/h12,27,29-33,36-55,66-67,69-71,73-81,83H,11,13-26H2,1-10H3/t27-,29-,30+,31+,32+,33+,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60+,61-,62-,63-,64+,65+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@@H](CO[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CC[C@]7([C@]6(CC[C@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)C)[C@@]4(CC(CC5)(C)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
- Cas Id
- Ob Score
- 17.8817
- Mol Logp
- -2.5094
- Num H Donors
- 15
- Num H Acceptors
- 29
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.0790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triterpenoidsaponin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Triterpenoidsaponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triterpenoidsaponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Triterpenoidsaponin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
triterpenoidsaponin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
triterpenoidsaponin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Olean-12-en-28-oic acid, 3-[[2-O-[4-O-[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]-.alpha.-L-arabinopyranosyl]-.beta.-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-.beta.-D-xylopyranosyl-(1.fwdarw.3)-O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.2)-.alpha.-L-arabinopyranosyl) ester, intramol.ester, (2.beta.,3.beta.,4.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-[[2-O-[4-O-[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]-.alpha.-L-arabinopyranosyl]-.beta.-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-.beta.-D-xylopyranosyl-(1.fwdarw.3)-O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.2)-.alpha.-L-arabinopyranosyl) ester, intramol.ester, (2.beta.,3.beta.,4.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triterpenoid saponin tub
Role
alias
Source
HERB_v2
Preferred
No
Name
Triterpenoid saponin tub
Role
alias
Source
itcmdb_public
Preferred
No
Name
decahydroxy-bis(hydroxymethyl)-decamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
decahydroxy-bis(hydroxymethyl)-decamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]trione
Role
alias
Source
HERB_v2
Preferred
No
Name
triterpenoid saponin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Olean-12-en-28-oic acid, 3-[[2-O-[4-O-[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]-.alpha.-L-arabinopyranosyl]-.beta.-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-.beta.-D-xylopyranosyl-(1.fwdarw.3)-O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.2)-.alpha.-L-arabinopyranosyl) ester, intramol.ester, (2.beta.,3.beta.,4.alpha.)-Triterpenoid saponin tubdecahydroxy-bis(hydroxymethyl)-decamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]trionetriterpenoid saponin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047232
Tcmid
24221
Tcmsp
MOL007857
Sym Map
SMIT00945
Pub Chem
73362
Tcmbank
TCMBANKIN032096
Etcm Ingredient
triterpenoidsaponin
Itcmdb Generated
ITX-INGREDIENT-D06171B99DA6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C65H102O29/c1-27-45-47(90-51-42(79)36(73)30(70)23-84-51)44(81)53(86-27)91-48-37(74)31(71)24-85-54(48)94-56(82)65-17-15-57(2,3)25-62(65,8)34-12-14-64(10)61(7)20-29(69)50(59(5,26-67)33(61)11-13-63(64,9)60(34,6)16-18-65)93-55-49(40(77)38(75)32(22-66)87-55)92-52-43(80)39(76)41(78)46(89-52)28(68)19-58(4,83)21-35(72)88-45/h12,27,29-33,36-55,66-67,69-71,73-81,83H,11,13-26H2,1-10H3/t27-,29-,30+,31+,32+,33+,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60+,61-,62-,63-,64+,65+/m0/s1
Mol Wt
1347.502000000001
Smiles
CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4(C6=CCC7(C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
Mol Log P
-2.509399999999986
Version
v1,v2
In Ch Ikey
BMCOIOWWHJTOPU-PIZJLCQLSA-N
Ob Score
17.88174917.8817492217.882
Suppress
0
Num Hdonors
15
Drug Likeness
0.079
Num Hacceptors
29
Isomeric Smiles
C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@@H](CO[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CC[C@]7([C@]6(CC[C@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)C)[C@@]4(CC(CC5)(C)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
Molecule Weight
767.07
Canonical Smiles
CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4(C6=CCC7(C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
Herb Alias Names
Triterpenoid saponin tubdecahydroxy-bis(hydroxymethyl)-decamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]trioneOlean-12-en-28-oic acid, 3-[[2-O-[4-O-[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]-.alpha.-L-arabinopyranosyl]-.beta.-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-.beta.-D-xylopyranosyl-(1.fwdarw.3)-O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.2)-.alpha.-L-arabinopyranosyl) ester, intramol.ester, (2.beta.,3.beta.,4.alpha.)-
Molecular Weight
766.450
Molecular Weight
767.07
Molecular Formula
C41H66O13
Molecular Formula
C65H102O29
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.100