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
- 11361
- Core Entity Id
- 15795
- Source Entity Count
- 1
- Preferred Name
- Arillatose f
- Name En
- Pubchem Id
- 21606610
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)CO)O
- Molecular Formula
- C29H42O20
- Molecular Weight
- 710.6350
- Inchikey
- RXQPDNLMMQHORD-MIBRAWAZSA-N
- Inchi
- InChI=1S/C29H42O20/c1-42-12-5-11(6-13(43-2)18(12)35)3-4-17(34)46-26-21(38)16(9-32)48-29(26,10-33)49-28-24(41)25(20(37)15(8-31)45-28)47-27-23(40)22(39)19(36)14(7-30)44-27/h3-6,14-16,19-28,30-33,35-41H,7-10H2,1-2H3/b4-3+/t14-,15-,16-,19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -5.5843
- Num H Donors
- 11
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arillatose F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arillatose F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arillatose f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arillatose f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄花远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowflower Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花远志HUANG HUA YUAN ZHIYellowflower Milkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016749
Tcmid
1689
Pub Chem
21606610
Tcmbank
TCMBANKIN045872
Etcm Ingredient
Arillatose F
Itcmdb Generated
ITX-INGREDIENT-842B0A554F63
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O20/c1-42-12-5-11(6-13(43-2)18(12)35)3-4-17(34)46-26-21(38)16(9-32)48-29(26,10-33)49-28-24(41)25(20(37)15(8-31)45-28)47-27-23(40)22(39)19(36)14(7-30)44-27/h3-6,14-16,19-28,30-33,35-41H,7-10H2,1-2H3/b4-3+/t14-,15-,16-,19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+/m1/s1
Mol Wt
710.6350000000006
Mol Log P
-5.584299999999987
In Ch Ikey
RXQPDNLMMQHORD-MIBRAWAZSA-N
Tcm Name
黄花远志
Tcm Name2
HUANG HUA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/01689.mol2
Reference
2184
Num Hdonors
11
Tcm Name En
Yellowflower Milkwort
Drug Likeness
0.067
Num Hacceptors
20
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)CO)O
Molecular Weight
710.230
Molecular Weight
710.6 g/mol
Molecular Formula
C29H42O20
Molecular Formula
C29H42O20
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.067