Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9733
- Core Entity Id
- 13986
- Source Entity Count
- 1
- Preferred Name
- Aesculuside b
- Name En
- Pubchem Id
- 10724706
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
- Molecular Formula
- C48H78O22
- Molecular Weight
- 1007.1300
- Inchikey
- TWYGNCHWUKMUKE-YYXJHCSDSA-N
- Inchi
- InChI=1S/C48H78O22/c1-43(2)13-20-19-7-8-24-44(3)11-10-26(45(4,17-51)23(44)9-12-46(24,5)47(19,6)14-25(53)48(20,18-52)38(62)37(43)61)67-42-35(69-41-32(59)30(57)28(55)22(16-50)66-41)33(60)34(36(70-42)39(63)64)68-40-31(58)29(56)27(54)21(15-49)65-40/h7,20-38,40-42,49-62H,8-18H2,1-6H3,(H,63,64)/t20-,21+,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,40-,41-,42+,44-,45+,46+,47+,48-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.4090
- Num H Donors
- 15
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aesculuside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aesculuside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aesculuside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aesculuside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
26339-92-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
26339-92-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201317214
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201317214
Role
alias
Source
HERB_v2
Preferred
No
Name
Desacylescin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Desacylescin I
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid26339-92-4DTXSID201317214Desacylescin I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014769
Tcmid
667
Pub Chem
10724706
Tcmbank
TCMBANKIN045690
Etcm Ingredient
Aesculuside B
Itcmdb Generated
ITX-INGREDIENT-C93E9ECABA17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O22/c1-43(2)13-20-19-7-8-24-44(3)11-10-26(45(4,17-51)23(44)9-12-46(24,5)47(19,6)14-25(53)48(20,18-52)38(62)37(43)61)67-42-35(69-41-32(59)30(57)28(55)22(16-50)66-41)33(60)34(36(70-42)39(63)64)68-40-31(58)29(56)27(54)21(15-49)65-40/h7,20-38,40-42,49-62H,8-18H2,1-6H3,(H,63,64)/t20-,21+,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,40-,41-,42+,44-,45+,46+,47+,48-/m0/s1
Mol Wt
1007.130000000001
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Mol Log P
-3.408999999999983
In Ch Ikey
TWYGNCHWUKMUKE-YYXJHCSDSA-N
Mol2 Path
/TCM_database/2007_3d_all/00667.mol2
Reference
2578, 3528
Num Hdonors
15
Drug Likeness
0.071
Num Hacceptors
21
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Herb Alias Names
26339-92-4(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acidDesacylescin IDTXSID201317214
Molecular Weight
1006.500
Molecular Weight
1007.1 g/mol
Molecular Formula
C48H78O22
Molecular Formula
C48H78O22
Molecular Formula
C48H78O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.071