Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21552
- Core Entity Id
- 27141
- Source Entity Count
- 1
- Preferred Name
- Hn saponin f
- Name En
- Pubchem Id
- 134769728
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
- Molecular Formula
- C41H66O13
- Molecular Weight
- 766.9660
- Inchikey
- UCVNVSOIAFGLPL-FBTWDWMFSA-N
- Inchi
- InChI=1S/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23-,24+,25?,26?,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9278
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
HN saponin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
HN saponin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hn Saponin F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hn saponin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hn saponin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Ara-28-Glu Hederagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Ara-28-Glu Hederagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
39524-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
39524-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734958
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734958
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Ara-28-Glu Hederagenin39524-13-5AKOS040734958[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008172HBIN029447
Npass
NPC283544
Tcmid
158139569
Sym Map
SMIT14349SMIT24438
Pub Chem
13476972814101171
Tcmbank
TCMBANKIN059632
Etcm Ingredient
HN saponin F
Itcmdb Generated
ITX-INGREDIENT-55236B45F016ITX-INGREDIENT-6ED1B201E7AA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23-,24+,25?,26?,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
Mol Wt
766.9660000000005
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Mol Log P
1.927800000000002
Version
v2
In Ch Ikey
UCVNVSOIAFGLPL-FBTWDWMFSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.11
Num Hacceptors
13
Isomeric Smiles
C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Herb Alias Names
3-Ara-28-Glu Hederagenin39524-13-5[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateAKOS040734958
Molecular Weight
766.450
Molecular Weight
767 g/mol
Molecular Formula
C41H66O13
Molecular Formula
C41H66O13
Molecular Formula
C41H66O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.689
Quantitative Estimate Of Drug Likeness（Qed）
0.111