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
- 3350
- Core Entity Id
- 6910
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydro-methylcatalpol
- Name En
- Pubchem Id
- 11234296
- Smiles Canonical
- COC1C2CCOC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C16H26O10
- Molecular Weight
- 378.3740
- Inchikey
- JQTHDOYIZIIRDJ-GSKJLTDHSA-N
- Inchi
- InChI=1S/C16H26O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h6-15,17-21H,2-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-/m1/s1
- Isomeric Smiles
- CO[C@H]1[C@@H]2CCO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0598
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dihydro-methylcatalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydro-methylcatalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dihydro-methylcatalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
鳞片玄参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIN PIAN XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scale Figwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鳞片玄参LIN PIAN XUAN SHENScale Figwort*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007369
Npass
NPC229333
Tcmid
5674
Pub Chem
11234296
Tcmbank
TCMBANKIN048551
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H26O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h6-15,17-21H,2-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-/m1/s1
Mol Wt
378.3740000000001
Mol Log P
-3.059799999999996
In Ch Ikey
JQTHDOYIZIIRDJ-GSKJLTDHSA-N
Tcm Name
鳞片玄参
Tcm Name2
LIN PIAN XUAN SHEN
Mol2 Path
/TCM_database/2007_3d_all/05675.mol2
Reference
5251
Num Hdonors
5
Tcm Name En
Scale Figwort*
Drug Likeness
0.312
Num Hacceptors
10
Isomeric Smiles
CO[C@H]1[C@@H]2CCO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
COC1C2CCOC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Molecular Weight
378.37 g/mol
Molecular Formula
C16H26O10
Num Rotatable Bonds
5