Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10777
- Core Entity Id
- 15142
- Source Entity Count
- 1
- Preferred Name
- Anemoside a
- Name En
- Pubchem Id
- 101778158
- Smiles Canonical
- C1([H])([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]2([H])O[C@]3([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H] )([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4(C(=O)O[H])C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]7([H])[C@]3(C([H] )([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
- Molecular Formula
- C41H66O12
- Molecular Weight
- 750.9670
- Inchikey
- ISNDTNDJSXYNKT-DVIRKNLQSA-N
- Inchi
- InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,37-,38-,39+,40+,41-/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]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O
- Cas Id
- 129724-84-1
- Ob Score
- 15.4611
- Mol Logp
- 3.3770
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anemoside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pulchinenoside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anemoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anemoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anemoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anemoside A3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anemoside A3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anemoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anemoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anemoside a3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anemoside a3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pulchinenoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pulchinenoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pulchinenoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pulchinenoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pulchinenoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anemoside a3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白头翁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI TOU WENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese PuIsatiIIa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aR,8R)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
129724-84-1
Role
alias
Source
HERB_v2
Preferred
No
Name
129724-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O3DIH
Role
alias
Source
TCMBank
Preferred
No
Name
Anemoside A3
Role
alias
Source
TCMBank
Preferred
No
Name
Anemoside A3
Role
alias
Source
HERB_v2
Preferred
No
Name
Anemoside A3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anemoside A3 Pulchinenoside A3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anemoside A3 Pulchinenoside A3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60471131
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60471131
Role
alias
Source
HERB_v2
Preferred
No
Name
Pulchinenoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pulchinenoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Pulchinenoside A3
Role
alias
Source
HERB_v2
Preferred
No
Name
Pulchinenoside A3
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pulchinenoside AAnemoside A3白头翁BAI TOU WENGChinese PuIsatiIIa(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-3a-carboxylic acid(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid(5aR,8R)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid129724-84-1AC1O3DIHAnemoside A3 Pulchinenoside A3DTXSID60471131Pulchinenoside A3
Cross References
Trusted external identifiers retained for this final record.
Cas
129724-84-1
Herb
HBIN016072HBIN016073HBIN041266
Tcmid
1181
Tcmsp
MOL001961MOL001969MOL001989
Sym Map
SMIT01271SMIT04292SMIT04300SMIT04316
Tcm Id
6793
Pub Chem
101778158117218471459008314615688171307557
Tcmbank
TCMBANKIN000017TCMBANKIN007336TCMBANKIN014481TCMBANKIN055092
Etcm Ingredient
Anemoside AAnemoside A3Pulchinenoside A
Itcmdb Generated
ITX-INGREDIENT-0C35E37A6FFFITX-INGREDIENT-227E8330E11EITX-INGREDIENT-633E446DDC7CITX-INGREDIENT-6550DAEABA87
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,37-,38-,39+,40+,41-/m0/s1
Mol Wt
750.9670000000007
Cas Id
129724-84-1
Smiles
C1([H])([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]2([H])O[C@]3([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H]
)([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4(C(=O)O[H])C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]7([H])[C@]3(C([H]
)([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O
Mol Log P
3.377000000000004
Version
v1,v2
In Ch Ikey
ISNDTNDJSXYNKT-DVIRKNLQSA-N
Ob Score
15.461086156.6946.6943286.6943281928.3618.3613229878.361323
Suppress
01
Tcm Name
白头翁
Tcm Name2
BAI TOU WENG
Mol2 Path
/TCM_database/2003_3d_all/452.mol2
Reference
2
Num Hdonors
7
Tcm Name En
Chinese PuIsatiIIa
Drug Likeness
0.148
Num Hacceptors
11
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]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O
Molecule Weight
1217.61733.1751.07
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O
Molecular Weight
1216.660732.480750.460
Molecular Weight
750.96751 g/mol
Molecule Formula
C41H66O12
Molecular Formula
C41H66O12C42H68O10C61H100O24
Molecular Formula
C41H66O12
Molecular Formula
C41H66O12
Num Rotatable Bonds
7
Link Ingredient Id
1271.0
Fda Maximum Daily Dose (Fdamdd)
0.0060.0340.042
Quantitative Estimate Of Drug Likeness（Qed）
0.0590.1460.148