Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44250
- Core Entity Id
- 87261
- Source Entity Count
- 1
- Preferred Name
- 14-deoxy-17beta-hydroxyandrographolide
- Name En
- Pubchem Id
- 11631693
- Smiles Canonical
- C[C@]1(CO)[C@H]2CC[C@H](CO)[C@@H](CCC3=CCOC3=O)[C@]2(C)CC[C@H]1O
- Molecular Formula
- C20H32O5
- Molecular Weight
- 352.0000
- Inchikey
- LMOGEODVJJLYGW-UQZPWQSVSA-N
- Inchi
- InChI=1S/C20H32O5/c1-19-9-7-17(23)20(2,12-22)16(19)6-4-14(11-21)15(19)5-3-13-8-10-25-18(13)24/h8,14-17,21-23H,3-7,9-12H2,1-2H3/t14-,15-,16+,17-,19+,20+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 87.0000
- Molecular Volume
- 257.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-deoxy-17beta-hydroxyandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14-deoxy-17beta-hydroxyandrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穿心莲Andrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN014365
Etcm Ingredient
14-deoxy-17beta-hydroxyandrographolide
Itcmdb Generated
ITX-INGREDIENT-0F0AB71786B1ITX-INGREDIENT-3D267192FB31
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])C2=C([H])C([H])([H])OC2=O)[C@@]([H])(C([H])([H])O[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[H])
[C@]1([H])O[H]
37 Flag
37
C Count
20
N Count
0
O Count
5
P Count
0
S Count
0
Tcm Name
穿心莲
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/14-deoxy-17beta-hydroxyandrographolide.mol2
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
3
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
5
Molecular Weight
352.220
Molecular Volume
257
Molecular Weight
352
Molecular Formula
C20H32O5
Molecular Formula
C20H32O5
Num Rotatable Bonds
5
Molecular Polar Surface Area
87
Fda Maximum Daily Dose (Fdamdd)
0.740
Quantitative Estimate Of Drug Likeness（Qed）
0.654