Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24851
- Core Entity Id
- 30817
- Source Entity Count
- 1
- Preferred Name
- Longispinogenin 3-o-beta-d-glucuronopyranoside
- Name En
- Pubchem Id
- 9917314
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)C
- Molecular Formula
- C36H58O9
- Molecular Weight
- 634.8510
- Inchikey
- IYGXHRZVCNKBPQ-SEFWGABYSA-N
- Inchi
- InChI=1S/C36H58O9/c1-31(2)14-15-36(18-37)20(16-31)19-8-9-22-33(5)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)32(3,4)21(33)10-13-34(22,6)35(19,7)17-23(36)38/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20?,21?,22?,23-,24-,25-,26-,27+,28-,30-,33-,34+,35+,36+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5(C4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
- Cas Id
- Ob Score
- 9.6750
- Mol Logp
- 4.0286
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longispinogenin 3-O-Beta-D-Glucuronopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Longispinogenin 3-O-beta-D-glucuronopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longispinogenin 3-O-beta-D-glucuronopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longispinogenin 3-o-beta-d-glucuronopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longispinogenin 3-o-beta-d-glucuronopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
longispinogenin 3-o-beta-d-glucuronopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
longispinogenin 3-o-β-d-glucuronopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
longispinogenin 3-o-β-d-glucuronopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033529
Npass
NPC211266
Tcmid
1297531459
Tcmsp
MOL004625
Sym Map
SMIT06513SMIT19314
Pub Chem
9917314
Tcmbank
TCMBANKIN038239
Etcm Ingredient
Longispinogenin 3-O-beta-D-glucuronopyranoside
Itcmdb Generated
ITX-INGREDIENT-A2844A67BD87
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H58O9/c1-31(2)14-15-36(18-37)20(16-31)19-8-9-22-33(5)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)32(3,4)21(33)10-13-34(22,6)35(19,7)17-23(36)38/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20?,21?,22?,23-,24-,25-,26-,27+,28-,30-,33-,34+,35+,36+/m0/s1
Mol Wt
634.8510000000007
Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)C
Mol Log P
4.028600000000005
Version
v1,v2
In Ch Ikey
IYGXHRZVCNKBPQ-SEFWGABYSA-N
Ob Score
9.6759.675267929.675268
Suppress
1
Mol2 Path
/TCM_database/2003_3d_all/4970.mol2
Reference
766
Num Hdonors
6
Drug Likeness
0.199
Num Hacceptors
8
Isomeric Smiles
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5(C4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
Molecule Weight
634.94
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)C
Molecular Weight
634.410
Molecular Weight
634.94
Molecular Formula
C36H58O9
Molecular Formula
C36H58O9
Num Rotatable Bonds
4
Link Ingredient Id
6513.0
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.199