Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 2Target: 9Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18599
- Core Entity Id
- 23850
- Source Entity Count
- 1
- Preferred Name
- Esculentoside a
- Name En
- Pubchem Id
- 125210
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
- Molecular Formula
- C42H66O16
- Molecular Weight
- 826.9740
- Inchikey
- YRHWKFMGEDDGIJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
- Cas Id
- Ob Score
- 5.5410
- Mol Logp
- 0.6174
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1200
- Polar Surface Area
- 262.0000
- Molecular Volume
- 566.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Esculentoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Esculentoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Esculentoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esculentoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
esculentoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2b,3b,4a,20b)-3-((4-O-beta-D-Glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxyolean-12-ene-28,29-dioic acid 29-methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
10-((3,4-Dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
10-(4,5-dihydroxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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
10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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
10-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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
10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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
10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-o-(2,23,28-trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
4-o-(2,23,28-trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4-o-(2,23,28-trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2O75
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5ZMK
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015897137
Role
alias
Source
TCMBank
Preferred
No
Name
AN-38653
Role
alias
Source
TCMBank
Preferred
No
Name
Esculentoside-A
Role
alias
Source
TCMBank
Preferred
No
Name
Esculentoside-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esculentoside-A
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0688340
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0298
Role
alias
Source
TCMBank
Preferred
No
Name
LS-98284
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phytolaccasaponin E
Role
alias
Source
TCMBank
Preferred
No
Name
Phytolaccoside E
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytolaccoside E
Role
alias
Source
TCMBank
Preferred
No
Name
Phytolaccoside E
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2b,3b,4a,20b)-3-((4-O-beta-D-Glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxyolean-12-ene-28,29-dioic acid 29-methyl ester10-((3,4-Dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate10-(4,5-dihydroxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate10-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid4-o-(2,23,28-trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranosideAC1L2O75AC1Q5ZMKAKOS015897137AN-38653Esculentoside-AFT-0688340I07-0298LS-98284Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)-Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-Phytolaccasaponin EPhytolaccoside E
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025762
Npass
NPC253060
Tcmid
7367
Tcmsp
MOL003832
Sym Map
SMIT05848SMIT15311
Pub Chem
125210
Tcmbank
TCMBANKIN036799
Etcm Ingredient
Esculentoside A
Itcmdb Generated
ITX-INGREDIENT-70181E1E1D72
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
In Ch I
InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)
Mol Wt
826.9740000000004
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
37 Flag
37
C Count
42
Mol Log P
0.6174000000000044
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YRHWKFMGEDDGIJ-UHFFFAOYSA-N
Ob Score
5.5409855.5409853265.541
Suppress
1
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/商陆/Phytolacca Americana/structure/esculentoside A.mol2
Num Hdonors
9
Num H Donors
9
Drug Likeness
0.12
Num Hacceptors
15
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
Molecule Weight
827.08
Num H Acceptors
16
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
Herb Alias Names
Phytolaccoside E10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidOlean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)-10-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidEsculentoside-A10-((3,4-Dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate10-(4,5-dihydroxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate4-o-(2,23,28-trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranoside
Molecular Weight
826.440
Molecular Volume
566
Molecular Weight
827 g/mol
Molecule Formula
C42H66O16
Molecular Formula
C42H66O16
Molecular Formula
C42H66O16
Molecular Formula
C42H66O16
Num Rotatable Bonds
8
Link Ingredient Id
5848.0
Num Rotatable Bonds
9
Molecular Polar Surface Area
262
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.120