Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 11Ingredient: 1Reference: 11Target: 13Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22368
- Core Entity Id
- 28047
- Source Entity Count
- 1
- Preferred Name
- Andrographolide
- Name En
- Pubchem Id
- 101243415
- Smiles Canonical
- C(=C([H])[H])([C@@]([H])(C([H])([H])\C([H])=C(\[C@]([H])(O[H])C1([H])[H])/C(=O)O1)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]2(C([H])([H])[H]) C3([H])[H])C3([H])[H]
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- BOJKULTULYSRAS-OTESTREVSA-N
- Inchi
- InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O
- Cas Id
- 5508-58-7
- Ob Score
- 46.9559
- Mol Logp
- 1.9626
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4110
- Polar Surface Area
- 87.0000
- Molecular Volume
- 249.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoandrographolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3Z,4S)-3-[2-[(1R,4As,5R,6R,8As)-6-Hydroxy-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Ethylidene]-4-Hydroxy-Tetrahydrofuran-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3z,4s)-3-[2-[(1r,4as,5r,6r,8as)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3z,4s)-3-[2-[(1r,4as,5r,6r,8as)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Andrographolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Andrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Andrographolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Andrographolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoandrographolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoandrographolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoandrographolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
andrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoandrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoandrographolide;12-dideoxyhydro-andrographolide;andrographolide
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
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-decalinyl]ethylidene]-4-hydroxy-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxy-oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,Z)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,Z)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
410105JHGR
Role
alias
Source
itcmdb_public
Preferred
No
Name
410105JHGR
Role
alias
Source
HERB_v2
Preferred
No
Name
4176-96-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4176-96-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5508-58-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5508-58-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
869807-57-8
Role
alias
Source
HERB_v2
Preferred
No
Name
869807-57-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024458261
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024458261
Role
alias
Source
HERB_v2
Preferred
No
Name
Andropanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Andropanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65408
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65408
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL466345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL466345
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017906
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0017906
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0433576
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0433576
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3045980
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3045980
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 226-852-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 226-852-5
Role
alias
Source
HERB_v2
Preferred
No
Name
HMPL004
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMPL004
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10359
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10359
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1912
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1912
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25418
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25418
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 383468
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 383468
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15263160
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15263160
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-410105JHGR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-410105JHGR
Role
alias
Source
HERB_v2
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.
Isoandrographolide(3Z,4S)-3-[2-[(1R,4As,5R,6R,8As)-6-Hydroxy-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Ethylidene]-4-Hydroxy-Tetrahydrofuran-2-Oneisoandrographolide;12-dideoxyhydro-andrographolide;andrographolide穿心莲Andrographis paniculata(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-decalinyl]ethylidene]-4-hydroxy-2-tetrahydrofuranone(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxy-oxolan-2-one(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one(S,Z)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one4-[(3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one410105JHGR4176-96-95508-58-7869807-57-8AKOS024458261AndropanolideCHEBI:65408CHEMBL466345CS-0017906CS-0433576DTXSID3045980EINECS 226-852-5HMPL004HY-N10359HY-N1912MS-25418NSC 383468SCHEMBL15263160UNII-410105JHGR2.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.
Cas
5508-58-7
Hit
C0899
Herb
HBIN009764HBIN016019HBIN030423
Npass
NPC124512NPC159763NPC278386
Tcmid
115929746
Tcmsp
MOL008232
Sym Map
SMIT01269SMIT09548SMIT24634
Tcm Id
1128811289112901129114409144101441114412176121761317614176151761617617176186811
Pub Chem
10124341553185177067324
Tcmbank
TCMBANKIN002312TCMBANKIN004207TCMBANKIN019537TCMBANKIN060080
Drug Bank
DB05767
Etcm Ingredient
Andrographolideisoandrographolide
Itcmdb Generated
ITX-INGREDIENT-127639A7913CITX-INGREDIENT-3B569A2211F1ITX-INGREDIENT-83162F6945FEITX-INGREDIENT-ABC466B001FDITX-INGREDIENT-F34CE16BADD3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15-,16+,17-,19+,20+/m1/s1InChI=1S/C20H30O5/c1-18-7-5-16(22)19(2,11-21)14(18)4-8-20(3)15(18)10-13(25-20)12-6-9-24-17(12)23/h6,13-16,21-22H,4-5,7-11H2,1-3H3/t13?,14-,15-,16+,18+,19-,20+/m0/s1
Mol Wt
350.455350.4550000000001
Cas Id
5508-58-7
Smiles
C(=C([H])[H])([C@@]([H])(C([H])([H])\C([H])=C(\[C@]([H])(O[H])C1([H])[H])/C(=O)O1)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]2(C([H])([H])[H])
C3([H])[H])C3([H])[H]C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])\C([H])=C(/C(=O)C([H])([H])O2)\[C@@]2([H])O[H])C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@
]1([H])O[H]CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
37 Flag
37
C Count
2021
Mol Log P
1.96262.203000000000001
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
BOJKULTULYSRAS-OTESTREVSA-NBOJKULTULYSRAS-QPSYGYIJSA-NQTYVPMSAPQBXMM-BXTHMLGCSA-N
Ob Score
46.9558817246.95588246.956
Suppress
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/andrographolide.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/isoandrographolide.mol2
Num Hdonors
23
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
Drug Likeness
0.4110.747
Num Hacceptors
5
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)OC[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C\3/[C@@H](COC3=O)O)(C)CO)OC[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@]3([C@H]2CC(O3)C4=CCOC4=O)C)(C)CO)O
Molecule Weight
350.452350.5
Num H Acceptors
5
Canonical Smiles
CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)OCC12CCC(C(C1CCC3(C2CC(O3)C4=CCOC4=O)C)(C)CO)O
Herb Alias Names
Andropanolide869807-57-8(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one(S,Z)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-oneCHEMBL466345SCHEMBL15263160HY-N1912AKOS024458261MS-25418CS-0017906
Molecular Weight
350.210
Molecular Volume
249264
Molecular Weight
350350.45364
Molecule Formula
C20H30O5
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5C21H32O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
23
Num Rotatable Bonds
3
Molecular Polar Surface Area
87
Fda Maximum Daily Dose (Fdamdd)
0.8680.966
Quantitative Estimate Of Drug Likeness（Qed）
0.5340.676