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
- 32710
- Core Entity Id
- 39550
- Source Entity Count
- 1
- Preferred Name
- Scabiosaponin j
- Name En
- Pubchem Id
- 101731089
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C59H96O27
- Molecular Weight
- 1237.3900
- Inchikey
- CMHGAZOUGNIEHH-CJQYAQNVSA-N
- Inchi
- InChI=1S/C59H96O27/c1-23-33(63)45(84-49-42(72)39(69)36(66)27(20-61)81-49)44(74)51(79-23)85-46-34(64)25(62)21-77-52(46)83-31-12-13-56(6)29(55(31,4)5)11-14-58(8)30(56)10-9-24-32-47(75)54(2,3)15-17-59(32,18-16-57(24,58)7)53(76)86-50-43(73)40(70)37(67)28(82-50)22-78-48-41(71)38(68)35(65)26(19-60)80-48/h9,23,25-52,60-75H,10-22H2,1-8H3/t23-,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-,56-,57+,58+,59-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.5736
- Num H Donors
- 16
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scabiosaponin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabiosaponin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scabiosaponin j
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043268
Npass
NPC203739
Tcmid
19426
Pub Chem
101731089
Tcmbank
TCMBANKIN043231
Etcm Ingredient
Scabiosaponin J
Itcmdb Generated
ITX-INGREDIENT-6C19F6C7D8A8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H96O27/c1-23-33(63)45(84-49-42(72)39(69)36(66)27(20-61)81-49)44(74)51(79-23)85-46-34(64)25(62)21-77-52(46)83-31-12-13-56(6)29(55(31,4)5)11-14-58(8)30(56)10-9-24-32-47(75)54(2,3)15-17-59(32,18-16-57(24,58)7)53(76)86-50-43(73)40(70)37(67)28(82-50)22-78-48-41(71)38(68)35(65)26(19-60)80-48/h9,23,25-52,60-75H,10-22H2,1-8H3/t23-,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-,56-,57+,58+,59-/m0/s1
Mol Wt
1237.390000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Mol Log P
-3.573599999999993
In Ch Ikey
CMHGAZOUGNIEHH-CJQYAQNVSA-N
Mol2 Path
/TCM_database/2007_3d_all/19441.mol2
Reference
3021
Num Hdonors
16
Drug Likeness
0.048
Num Hacceptors
27
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Molecular Weight
1236.610
Molecular Weight
1237.4 g/mol
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.048