Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26496
- Core Entity Id
- 32639
- Source Entity Count
- 1
- Preferred Name
- Mingjinianuronide b
- Name En
- Pubchem Id
- 5319843
- Smiles Canonical
- CCC(C)C(=O)OC1C(C(C(OC1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O
- Molecular Formula
- C26H26O14
- Molecular Weight
- 562.4800
- Inchikey
- HGZREIFDSVLLRX-KLUYOTLESA-N
- Inchi
- InChI=1S/C26H26O14/c1-3-9(2)25(36)39-23-19(33)18(32)22(24(34)35)40-26(23)37-13-8-12(28)14-16(30)17(31)20(38-21(14)15(13)29)10-4-6-11(27)7-5-10/h4-9,18-19,22-23,26-29,31-33H,3H2,1-2H3,(H,34,35)/t9?,18-,19+,22-,23+,26+/m0/s1
- Isomeric Smiles
- CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1504
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mingjinianuronide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mingjinianuronide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mingjinianuronide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mingjinianuronide b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035564
Npass
NPC238130
Tcmid
14865
Pub Chem
5319843
Tcmbank
TCMBANKIN011716
Etcm Ingredient
Mingjinianuronide B
Itcmdb Generated
ITX-INGREDIENT-077C6BE1CE3A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H26O14/c1-3-9(2)25(36)39-23-19(33)18(32)22(24(34)35)40-26(23)37-13-8-12(28)14-16(30)17(31)20(38-21(14)15(13)29)10-4-6-11(27)7-5-10/h4-9,18-19,22-23,26-29,31-33H,3H2,1-2H3,(H,34,35)/t9?,18-,19+,22-,23+,26+/m0/s1
Mol Wt
562.4800000000004
Smiles
CCC(C)C(=O)OC1C(C(C(OC1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O
Mol Log P
1.1504
In Ch Ikey
HGZREIFDSVLLRX-KLUYOTLESA-N
Num Hdonors
7
Drug Likeness
0.158
Num Hacceptors
13
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O
Canonical Smiles
CCC(C)C(=O)OC1C(C(C(OC1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O
Molecular Weight
562.130
Molecular Formula
C26H26O14
Molecular Formula
C26H26O14
Molecular Formula
C26H26O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.158