Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25332
- Core Entity Id
- 31350
- Source Entity Count
- 1
- Preferred Name
- Macranthoside a
- Name En
- Pubchem Id
- 11506184
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3(C4CCC5(C(C4(CCC3O)C)CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)OC8C(C(C(CO8)O)O)O)O)O
- Molecular Formula
- C47H76O17
- Molecular Weight
- 913.1080
- Inchikey
- AMXYFWUYMQOLRN-BHGPNLNISA-N
- Inchi
- InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/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](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3453
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macranthoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macranthoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macranthoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macranthoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
macranthoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
128730-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
128730-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760501
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760501
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501682
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501682
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0027972
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0027972
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7020
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7020
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-107313
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-107313
Role
alias
Source
HERB_v2
Preferred
No
Name
Kalopanaxsaponin H
Role
alias
Source
HERB_v2
Preferred
No
Name
Kalopanaxsaponin H
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid128730-82-5AKOS040760501CHEMBL501682CS-0027972FS-7020HY-107313Kalopanaxsaponin H
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034108
Npass
NPC273654
Tcmid
13295
Sym Map
SMIT16394
Pub Chem
11506184
Tcmbank
TCMBANKIN014180
Etcm Ingredient
Macranthoside A
Itcmdb Generated
ITX-INGREDIENT-260607A8856A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
Mol Wt
913.1080000000007
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3(C4CCC5(C(C4(CCC3O)C)CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)OC8C(C(C(CO8)O)O)O)O)O
Mol Log P
1.345300000000007
Version
v1,v2
In Ch Ikey
AMXYFWUYMQOLRN-BHGPNLNISA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.116
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
Kalopanaxsaponin H128730-82-5(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL501682AKOS040760501FS-7020HY-107313CS-0027972
Molecular Weight
912.510
Molecular Formula
C47H76O17
Molecular Formula
C47H76O17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.801
Quantitative Estimate Of Drug Likeness（Qed）
0.146