Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18629
- Core Entity Id
- 23884
- Source Entity Count
- 1
- Preferred Name
- Esculeoside d
- Name En
- Pubchem Id
- 162878964
- Smiles Canonical
- CC(=O)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC(=O)C9(CC(CN9)COC1C(C(C(C(O1)CO)O)O)O)OC
- Molecular Formula
- C57H93NO30
- Molecular Weight
- 1272.3480
- Inchikey
- MWLQSRLOESVDKU-LRFNDUGSSA-N
- Inchi
- InChI=1S/C57H93NO30/c1-21(63)34-29(85-54(76)57(77-4)13-22(14-58-57)19-78-49-43(73)39(69)36(66)30(15-59)81-49)12-27-25-6-5-23-11-24(7-9-55(23,2)26(25)8-10-56(27,34)3)80-51-45(75)41(71)46(33(18-62)84-51)86-53-48(88-52-44(74)40(70)37(67)31(16-60)82-52)47(38(68)32(17-61)83-53)87-50-42(72)35(65)28(64)20-79-50/h22-53,58-62,64-75H,5-20H2,1-4H3/t22-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,55-,56+,57+/m0/s1
- Isomeric Smiles
- CC(=O)[C@H]1[C@H](C[C@@H]2[C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)OC(=O)[C@@]9(C[C@@H](CN9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -7.1785
- Num H Donors
- 17
- Num H Acceptors
- 31
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Esculeoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esculeoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
esculeoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025795
Tcmid
7377
Pub Chem
162878964
Tcmbank
TCMBANKIN037937
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H93NO30/c1-21(63)34-29(85-54(76)57(77-4)13-22(14-58-57)19-78-49-43(73)39(69)36(66)30(15-59)81-49)12-27-25-6-5-23-11-24(7-9-55(23,2)26(25)8-10-56(27,34)3)80-51-45(75)41(71)46(33(18-62)84-51)86-53-48(88-52-44(74)40(70)37(67)31(16-60)82-52)47(38(68)32(17-61)83-53)87-50-42(72)35(65)28(64)20-79-50/h22-53,58-62,64-75H,5-20H2,1-4H3/t22-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,55-,56+,57+/m0/s1
Mol Wt
1272.348000000001
Mol Log P
-7.178500000000025
In Ch Ikey
MWLQSRLOESVDKU-LRFNDUGSSA-N
Mol2 Path
/TCM_database/2007_3d_all/07378.mol2
Reference
1453
Num Hdonors
17
Drug Likeness
0.042
Num Hacceptors
31
Isomeric Smiles
CC(=O)[C@H]1[C@H](C[C@@H]2[C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)OC(=O)[C@@]9(C[C@@H](CN9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
Canonical Smiles
CC(=O)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC(=O)C9(CC(CN9)COC1C(C(C(C(O1)CO)O)O)O)OC
Molecular Formula
C57H93NO30
Molecular Formula
C57H93NO30
Num Rotatable Bonds
19