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
- 7031
- Core Entity Id
- 10996
- Source Entity Count
- 1
- Preferred Name
- 5'-hydroxy-isomucronulatol-2',5'-di-o-glucoside
- Name En
- Pubchem Id
- 15689654
- Smiles Canonical
- COC1=C(C=C(C(=C1OC)OC2C(C(C(C(O2)CO)O)O)O)C3CC4=C(C=C(C=C4)O)OC3)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C29H38O16
- Molecular Weight
- 642.6070
- Inchikey
- SRVGYVIWVOOXQO-BKCJKFSYSA-N
- Inchi
- InChI=1S/C29H38O16/c1-39-26-16(42-28-23(37)21(35)19(33)17(8-30)43-28)7-14(12-5-11-3-4-13(32)6-15(11)41-10-12)25(27(26)40-2)45-29-24(38)22(36)20(34)18(9-31)44-29/h3-4,6-7,12,17-24,28-38H,5,8-10H2,1-2H3/t12-,17+,18+,19+,20+,21-,22-,23+,24+,28+,29-/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C(=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC4=C(C=C(C=C4)O)OC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5145
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5'-Hydroxy-isomucronulatol-2',5'-di-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5'-Hydroxy-isomucronulatol-2',5'-di-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5'-hydroxy-isomucronulatol-2',5'-di-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5'-hydroxy-isomucronulatol-2',5'-di-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蒙古黄芪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MENG GU HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mongolian Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蒙古黄芪MENG GU HUANG QIMongolian Milkvetch
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011686
Npass
NPC29403
Tcmid
10250
Pub Chem
15689654
Tcmbank
TCMBANKIN040293
Etcm Ingredient
5'-Hydroxy-isomucronulatol-2',5'-di-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-2ECC63219A45
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H38O16/c1-39-26-16(42-28-23(37)21(35)19(33)17(8-30)43-28)7-14(12-5-11-3-4-13(32)6-15(11)41-10-12)25(27(26)40-2)45-29-24(38)22(36)20(34)18(9-31)44-29/h3-4,6-7,12,17-24,28-38H,5,8-10H2,1-2H3/t12-,17+,18+,19+,20+,21-,22-,23+,24+,28+,29-/m0/s1
Mol Wt
642.6070000000004
Mol Log P
-2.514499999999996
In Ch Ikey
SRVGYVIWVOOXQO-BKCJKFSYSA-N
Tcm Name
蒙古黄芪
Tcm Name2
MENG GU HUANG QI
Mol2 Path
/TCM_database/2007_3d_all/10251.mol2
Reference
660
Num Hdonors
9
Tcm Name En
Mongolian Milkvetch
Drug Likeness
0.137
Num Hacceptors
16
Isomeric Smiles
COC1=C(C=C(C(=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC4=C(C=C(C=C4)O)OC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
COC1=C(C=C(C(=C1OC)OC2C(C(C(C(O2)CO)O)O)O)C3CC4=C(C=C(C=C4)O)OC3)OC5C(C(C(C(O5)CO)O)O)O
Molecular Weight
642.220
Molecular Weight
642.6 g/mol
Molecular Formula
C29H38O16
Molecular Formula
C29H38O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.137