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
- 18591
- Core Entity Id
- 23841
- Source Entity Count
- 1
- Preferred Name
- Escin ivg
- Name En
- Pubchem Id
- 101716835
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(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)C)O)CO)(C)C)O
- Molecular Formula
- C53H84O23
- Molecular Weight
- 1089.2320
- Inchikey
- WEAAQIOIPSOYBH-ZSLNAYKLSA-N
- Inchi
- InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)48(3,4)16-24-23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(58)53(24,42)21-57)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9+/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(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)C)C)C)O)CO)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8919
- Num H Donors
- 14
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Escin IVg
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Escin ivg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Escin ivg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
escin ivg
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Escin IVh
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Escin ivh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
escin ivh
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Escin IVh
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025754HBIN025755
Npass
NPC267275NPC43499
Tcmid
73627363
Pub Chem
101716835101716836
Tcmbank
TCMBANKIN045031TCMBANKIN048605
Etcm Ingredient
Escin IVgEscin IVh
Itcmdb Generated
ITX-INGREDIENT-B6F584FD446DITX-INGREDIENT-2DDBD0F4FBF0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)48(3,4)16-24-23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(58)53(24,42)21-57)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9+/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1
Mol Wt
1089.232000000001
Smiles
CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(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)C)O)CO)(C)C)O
Mol Log P
-1.891899999999986
In Ch Ikey
WEAAQIOIPSOYBH-ZSLNAYKLSA-N
Mol2 Path
/TCM_database/2007_3d_all/07363.mol2
Reference
3528
Num Hdonors
14
Drug Likeness
0.041
Num Hacceptors
22
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(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)C)C)C)O)CO)(C)C)O
Canonical Smiles
CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(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)C)O)CO)(C)C)O
Molecular Weight
1088.540
Molecular Weight
1089.2 g/mol
Molecular Formula
C53H84O23
Molecular Formula
C53H84O23
Molecular Formula
C53H84O23
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.041