Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 3Target: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32009
- Core Entity Id
- 38767
- Source Entity Count
- 1
- Preferred Name
- Rosamultin
- Name En
- Pubchem Id
- 127255935
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C36H58O10
- Molecular Weight
- 650.8500
- Inchikey
- MLKQAGPAYHTNQQ-BRDPIYJESA-N
- Inchi
- InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20+,21-,22?,23+,24-,25+,26-,27+,28-,29+,32+,33-,34-,35-,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@H](C5(C)C)O)O)C)C)[C@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- 88515-58-6
- Ob Score
- 6.2920
- Mol Logp
- 2.4337
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1770
- Polar Surface Area
- 177.0000
- Molecular Volume
- 462.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosamultin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rosamultin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosamultin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rosamultin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rosamultin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rosamultin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
rosamutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蛇莓;地榆;金英姿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE MEI;DI YU;JIN YING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Mockstrawberry;Garden Burnet;Cherokee Rose Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,10S,11S,12aR,12bS,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,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 (1R,2R,4aS,6aS,6bR,10S,11S,12aR,12bS,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Glucopyranose, 1-O-[(2.alpha.,3.beta.)-2,3,19-trihydroxy-28-oxours-12-en-28-yl]-
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucopyranose, 1-O-[(2.alpha.,3.beta.)-2,3,19-trihydroxy-28-oxours-12-en-28-yl]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-O-(2,3,19-Trihydroxy-28-oxours-12-en-28-yl)hexopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-(2,3,19-Trihydroxy-28-oxours-12-en-28-yl)hexopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
88515-58-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
88515-58-6
Role
alias
Source
TCMBank
Preferred
No
Name
88515-58-6
Role
alias
Source
HERB_v2
Preferred
No
Name
88515-58-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-35015
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-35015
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515228
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515228
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501885
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL501885
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL501885
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501885
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57519
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57519
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801008205
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801008205
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A8013Q
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A8013Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2565
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2565
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-30963
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-30963
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosamultin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosamultin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Rosamultin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosamutin
Role
alias
Source
TCMBank
Preferred
No
Name
Rosamutin
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL12474838
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12474838
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC67902677
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC67902677
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,10S,11S,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,10S,11S,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
rosamultin
Role
alias
Source
TCMBank
Preferred
No
Name
s3287
Role
alias
Source
itcmdb_public
Preferred
No
Name
s3287
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,10R,11R,12Ar,14Bs)-1,10,11-Trihydroxy-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylaterosamutin红藤蛇莓;地榆;金英姿SHE MEI;DI YU;JIN YING ZIIndian Mockstrawberry;Garden Burnet;Cherokee Rose SeedSargentodoxa cuneata(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,10S,11S,12aR,12bS,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate.beta.-D-Glucopyranose, 1-O-[(2.alpha.,3.beta.)-2,3,19-trihydroxy-28-oxours-12-en-28-yl]-1-O-(2,3,19-Trihydroxy-28-oxours-12-en-28-yl)hexopyranose88515-58-6AC-35015AKOS037515228CHEMBL501885DA-57519DTXSID801008205EX-A8013QHY-N2565MS-30963SCHEMBL12474838Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta)-ZINC67902677[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,10S,11S,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylates32872.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
88515-58-6
Herb
HBIN006670HBIN042413HBIN042414
Npass
NPC269315
Tcmid
18901218483873042491
Tcmsp
MOL007926
Sym Map
SMIT09275SMIT17494SMIT18028
Tcm Id
20472
Pub Chem
1272559351335543231377056571401917314589514616007921122581
Tcmbank
TCMBANKIN039925TCMBANKIN057124TCMBANKIN060531
Etcm Ingredient
rosamultin
Itcmdb Generated
ITX-INGREDIENT-CE6361058ECDITX-INGREDIENT-DAA8DA5CC2FE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20+,21-,22?,23+,24-,25+,26-,27+,28-,29+,32+,33-,34-,35-,36+/m1/s1InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1
Mol Wt
650.8500000000005
Cas Id
88515-58-6
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O[C@@]1([H])(C([H])([H])[H])[C@@](C([H])([H])[H])(O[H])[C@@]([H])(C(=C([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]2(
[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5(C(=O)O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)C([H])([H
])C1([H])[H][C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)O[C@]([H])(O[C@]([H])(C([H])([H]
)O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]
1([H])O[H]
37 Flag
37
C Count
36
Mol Log P
2.433700000000002
N Count
0
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MLKQAGPAYHTNQQ-BRDPIYJESA-NMLKQAGPAYHTNQQ-ZFCIFJTHSA-N
Ob Score
6.2926.2922069786.292207
Suppress
0
Tcm Name
红藤蛇莓;地榆;金英姿
Tcm Name2
SHE MEI;DI YU;JIN YING ZI
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/rosamultin.mol2/TCM_database/2003_3d_all/7377.mol2
Reference
660, 1560, 1561, 5160
Num Hdonors
7
Tcm Name En
Indian Mockstrawberry;Garden Burnet;Cherokee Rose SeedSargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
7
Drug Likeness
0.177
Num Hacceptors
10
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@H](C5(C)C)O)O)C)C)[C@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Molecule Weight
650.94
Num H Acceptors
10
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
Rosamultin[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,10S,11S,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate88515-58-6SCHEMBL12474838Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta)-DTXSID8010082051-O-(2,3,19-Trihydroxy-28-oxours-12-en-28-yl)hexopyranose(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,10S,11S,12aR,12bS,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Weight
650.400
Molecular Volume
462
Molecular Weight
650.8 g/mol651
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Num Rotatable Bonds
3
Num Rotatable Bonds
4
Molecular Polar Surface Area
177
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.177