Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30774
- Core Entity Id
- 37386
- Source Entity Count
- 1
- Preferred Name
- Protoerubosideb
- Name En
- Pubchem Id
- 11968860
- Smiles Canonical
- CC1C2C3CCC4C(C3CC2OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)CC(C6(C4(CCCC6OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)O
- Molecular Formula
- C57H96O30
- Molecular Weight
- 1261.3650
- Inchikey
- LJBJOWJLPUWOCJ-YRPCVOJFSA-N
- Inchi
- InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)27(14-58)78-50)9-11-57(76)21(2)34-22-7-8-25-24(23(22)12-26(34)87-57)13-32(63)56(4)33(6-5-10-55(25,56)3)83-51-46(75)42(71)47(31(18-62)82-51)84-54-49(86-53-45(74)41(70)37(66)29(16-60)80-53)48(38(67)30(17-61)81-54)85-52-44(73)40(69)36(65)28(15-59)79-52/h20-54,58-76H,5-19H2,1-4H3/t20?,21?,22?,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+,54+,55?,56?,57?/m1/s1
- Isomeric Smiles
- CC1C2C3CCC4C(C3CC2OC1(CCC(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CC(C6(C4(CCCC6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)O
- Cas Id
- Ob Score
- 7.5990
- Mol Logp
- -7.1600
- Num H Donors
- 19
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protoeruboside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protoerubosideb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protoerubosideb
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protoerubosideb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
protoerubosideB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
protoeruboside b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Protoeruboside B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040919
Npass
NPC269610
Tcmid
31849
Tcmsp
MOL008366
Sym Map
SMIT09671
Pub Chem
11968860
Tcmbank
TCMBANKIN021085
Etcm Ingredient
Protoeruboside B
Itcmdb Generated
ITX-INGREDIENT-DD6DAEF809F2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)27(14-58)78-50)9-11-57(76)21(2)34-22-7-8-25-24(23(22)12-26(34)87-57)13-32(63)56(4)33(6-5-10-55(25,56)3)83-51-46(75)42(71)47(31(18-62)82-51)84-54-49(86-53-45(74)41(70)37(66)29(16-60)80-53)48(38(67)30(17-61)81-54)85-52-44(73)40(69)36(65)28(15-59)79-52/h20-54,58-76H,5-19H2,1-4H3/t20?,21?,22?,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+,54+,55?,56?,57?/m1/s1
Mol Wt
1261.365000000001
Smiles
CC1C2C3CCC4C(C3CC2OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)CC(C6(C4(CCCC6OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)O
Mol Log P
-7.160000000000009
Version
v1,v2
In Ch Ikey
LJBJOWJLPUWOCJ-YRPCVOJFSA-N
Ob Score
7.5997.5991677.599167198
Suppress
0
Num Hdonors
19
Drug Likeness
0.057
Num Hacceptors
30
Isomeric Smiles
CC1C2C3CCC4C(C3CC2OC1(CCC(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CC(C6(C4(CCCC6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)O
Molecule Weight
1261.53
Canonical Smiles
CC1C2C3CCC4C(C3CC2OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)CC(C6(C4(CCCC6OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)O
Molecular Weight
1258.620
Molecular Weight
1261.53
Molecular Formula
C58H98O29
Molecular Formula
C57H96O30
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.057