Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 59
- Core Entity Id
- 615
- Source Entity Count
- 1
- Preferred Name
- 21 beta-benzoylsitakisogenin-3-o-beta-d-glucuronopyranoside
- Name En
- Pubchem Id
- 102237596
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC(=O)C6=CC=CC=C6)CO)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C
- Molecular Formula
- C43H62O11
- Molecular Weight
- 754.9580
- Inchikey
- MPDRISVBMYVSPT-XYWBNRKKSA-N
- Inchi
- InChI=1S/C43H62O11/c1-38(2)19-25-24-13-14-27-40(5)17-16-29(53-37-33(48)31(46)32(47)34(54-37)35(49)50)39(3,4)26(40)15-18-41(27,6)42(24,7)20-28(45)43(25,22-44)21-30(38)52-36(51)23-11-9-8-10-12-23/h8-13,25-34,37,44-48H,14-22H2,1-7H3,(H,49,50)/t25-,26-,27+,28-,29-,30-,31-,32-,33+,34-,37+,40-,41+,42+,43+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8641
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21 beta-Benzoylsitakisogenin-3-O-beta-D-glucuronopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21 beta-benzoylsitakisogenin-3-o-beta-d-glucuronopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21 beta-benzoylsitakisogenin-3-o-beta-d-glucuronopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21 beta-benzoylsitakisogenin-3-o-beta-d-glucuronopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21β-benzoylsitakisogenin-3-o-β-d-glucuro-nopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21β-benzoylsitakisogenin-3-o-β-d-glucuro-nopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003555
Tcmid
227225193
Pub Chem
102237596
Tcmbank
TCMBANKIN047647
Etcm Ingredient
21 beta-Benzoylsitakisogenin-3-O-beta-D-glucuronopyranoside
Itcmdb Generated
ITX-INGREDIENT-F5C806F9805A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H62O11/c1-38(2)19-25-24-13-14-27-40(5)17-16-29(53-37-33(48)31(46)32(47)34(54-37)35(49)50)39(3,4)26(40)15-18-41(27,6)42(24,7)20-28(45)43(25,22-44)21-30(38)52-36(51)23-11-9-8-10-12-23/h8-13,25-34,37,44-48H,14-22H2,1-7H3,(H,49,50)/t25-,26-,27+,28-,29-,30-,31-,32-,33+,34-,37+,40-,41+,42+,43+/m0/s1
Mol Wt
754.9580000000005
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC(=O)C6=CC=CC=C6)CO)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C
Mol Log P
4.864100000000007
In Ch Ikey
MPDRISVBMYVSPT-XYWBNRKKSA-N
Mol2 Path
/TCM_database/2003_3d_all/849.mol2
Reference
766
Num Hdonors
6
Drug Likeness
0.133
Num Hacceptors
10
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC(=O)C6=CC=CC=C6)CO)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C
Molecular Weight
754.430
Molecular Formula
C43H62O11
Molecular Formula
C43H62O11
Molecular Formula
C43H62O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.133