Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18594
- Core Entity Id
- 23845
- Source Entity Count
- 1
- Preferred Name
- Escin vib
- Name En
- Pubchem Id
- 101716837
- Smiles Canonical
- CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C8C1(C(C(C(C8)(C)C)OC(=O)C)O)CO)C
- Molecular Formula
- C55H86O24
- Molecular Weight
- 1131.2690
- Inchikey
- GAJXXWDWMZQNMJ-WPFLCKONSA-N
- Inchi
- InChI=1S/C55H86O24/c1-10-23(2)46(71)75-32-18-54(9)25(26-17-50(4,5)44(72-24(3)60)43(68)55(26,32)22-59)11-12-30-51(6)15-14-31(52(7,21-58)29(51)13-16-53(30,54)8)76-49-41(78-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(79-49)45(69)70)77-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]8[C@@]1([C@H]([C@@H](C(C8)(C)C)OC(=O)C)O)CO)C
- Cas Id
- Ob Score
- Mol Logp
- -1.3211
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Escin VIb
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Escin vib
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Escin vib
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
escin vib
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025756
Npass
NPC180312
Tcmid
7364
Pub Chem
101716837
Tcmbank
TCMBANKIN046546
Etcm Ingredient
Escin VIb
Itcmdb Generated
ITX-INGREDIENT-B4D0CFF70DED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H86O24/c1-10-23(2)46(71)75-32-18-54(9)25(26-17-50(4,5)44(72-24(3)60)43(68)55(26,32)22-59)11-12-30-51(6)15-14-31(52(7,21-58)29(51)13-16-53(30,54)8)76-49-41(78-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(79-49)45(69)70)77-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
Mol Wt
1131.269
Smiles
CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C8C1(C(C(C(C8)(C)C)OC(=O)C)O)CO)C
Mol Log P
-1.321099999999983
In Ch Ikey
GAJXXWDWMZQNMJ-WPFLCKONSA-N
Mol2 Path
/TCM_database/2007_3d_all/07365.mol2
Reference
3528
Num Hdonors
13
Drug Likeness
0.042
Num Hacceptors
23
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]8[C@@]1([C@H]([C@@H](C(C8)(C)C)OC(=O)C)O)CO)C
Canonical Smiles
CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C8C1(C(C(C(C8)(C)C)OC(=O)C)O)CO)C
Molecular Weight
1130.550
Molecular Weight
1131.3 g/mol
Molecular Formula
C55H86O24
Molecular Formula
C55H86O24
Molecular Formula
C55H86O24
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.042