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
- 5066
- Core Entity Id
- 8822
- Source Entity Count
- 1
- Preferred Name
- 3'''-o-methylcrenatoside
- Name En
- Pubchem Id
- 102333427
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)OC)CO)O)O)O
- Molecular Formula
- C30H36O15
- Molecular Weight
- 636.6030
- Inchikey
- UJSFZPXZSSCWGS-RBVUEPIFSA-N
- Inchi
- InChI=1S/C30H36O15/c1-13-23(36)24(37)25(38)29(41-13)45-27-26(44-22(35)8-4-14-3-6-17(33)19(9-14)39-2)20(11-31)43-30-28(27)42-21(12-40-30)15-5-7-16(32)18(34)10-15/h3-10,13,20-21,23-34,36-38H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27-,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OCC(O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1764
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
"3""'-O-Methylcrenatoside"
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'''-o-methylcrenatoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'''-o-methylcrenatoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'''-o-methylcrenatoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
"3""'-O-Methylcrenatoside"
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009343
Npass
NPC135875
Tcmid
14254
Pub Chem
102333427
Tcmbank
TCMBANKIN037938
Etcm Ingredient
"3""'-O-Methylcrenatoside"
Itcmdb Generated
ITX-INGREDIENT-188225FF3B80
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H36O15/c1-13-23(36)24(37)25(38)29(41-13)45-27-26(44-22(35)8-4-14-3-6-17(33)19(9-14)39-2)20(11-31)43-30-28(27)42-21(12-40-30)15-5-7-16(32)18(34)10-15/h3-10,13,20-21,23-34,36-38H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27-,28+,29-,30+/m0/s1
Mol Wt
636.6030000000004
Smiles
CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)OC)CO)O)O)O
Mol Log P
-0.1764000000000004
In Ch Ikey
UJSFZPXZSSCWGS-RBVUEPIFSA-N
Mol2 Path
/TCM_database/2007_3d_all/14261.mol2
Reference
4752, 4920
Num Hdonors
7
Drug Likeness
0.113
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OCC(O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)OC)CO)O)O)O
Molecular Weight
636.210
Molecular Weight
636.6 g/mol
Molecular Formula
C30H36O15
Molecular Formula
C30H36O15
Molecular Formula
C30H36O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.113