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
- 22922
- Core Entity Id
- 28665
- Source Entity Count
- 1
- Preferred Name
- Isorhamnetin-3-o-beta-d-glucosyl-(1-2)-alpha-l-rhamnoside
- Name En
- Pubchem Id
- 24066916
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C28H32O16
- Molecular Weight
- 624.5480
- Inchikey
- GGFSDNZABBJOAY-SKZXMFFZSA-N
- Inchi
- InChI=1S/C28H32O16/c1-9-24(43-28-22(37)20(35)18(33)16(8-29)42-28)21(36)23(38)27(40-9)44-26-19(34)17-13(32)6-11(30)7-15(17)41-25(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18+,20-,21-,22+,23+,24-,27-,28-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3841
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1470
- Polar Surface Area
- 264.0000
- Molecular Volume
- 387.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isorhamnetin-3-o-beta-d-glucosyl-(1-2)-alpha-l-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorhamnetin-3-o-beta-d-glucosyl-(1-2)-alpha-l-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isorhamnetin-3-O-beta-D-glucosyl-(1-2)-alpha-L-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isorhamnetin-3-o-beta-d-glucosyl-(1-2)-alpha-l-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1135753-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1135753-17-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Isorhamnetin-3-O-glucosyl-(1->4)-O-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhamnetin-3-O-glucosyl-(1->4)-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_002012
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_002012
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1135753-17-1Isorhamnetin-3-O-glucosyl-(1->4)-O-rhamnosideMEGxp0_002012
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031148
Tcmid
30003
Pub Chem
24066916
Tcmbank
TCMBANKIN044798
Etcm Ingredient
isorhamnetin-3-O-beta-D-glucosyl-(1-2)-alpha-L-rhamnoside
Itcmdb Generated
ITX-INGREDIENT-5D0B0540379B
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C28H32O16/c1-9-24(43-28-22(37)20(35)18(33)16(8-29)42-28)21(36)23(38)27(40-9)44-26-19(34)17-13(32)6-11(30)7-15(17)41-25(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18+,20-,21-,22+,23+,24-,27-,28-/m0/s1
Mol Wt
624.5480000000003
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O
37 Flag
37
C Count
28
Mol Log P
-1.3841
N Count
0
O Count
17
P Count
0
S Count
0
In Ch Ikey
GGFSDNZABBJOAY-SKZXMFFZSA-N
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/银杏/structure/isorhamnetin-3-O-beta-D-glucosyl-(1-2)-alpha-L-rhamnoside.mol2
Reference
850
Num Hdonors
9
Num H Donors
9
Drug Likeness
0.147
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Num H Acceptors
17
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
MEGxp0_002012Isorhamnetin-3-O-glucosyl-(1->4)-O-rhamnoside1135753-17-1
Molecular Weight
624.170
Molecular Volume
387
Molecular Weight
641
Molecular Formula
C28H32O16
Molecular Formula
C28H32O16
Molecular Formula
C28H32O16
Num Rotatable Bonds
7
Num Rotatable Bonds
8
Molecular Polar Surface Area
264
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.147