Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20982
- Core Entity Id
- 26507
- Source Entity Count
- 1
- Preferred Name
- Hainangenin
- Name En
- Pubchem Id
- 24884103
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]([H])(O[C@]3([C@@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([H])C([H])([H])O3)[C@@]2([ H])C([H])([H])[H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])[C@]6([H])O[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C27H44O5
- Molecular Weight
- 448.6440
- Inchikey
- GDFVLFBHNREYBP-NWCWBTMUSA-N
- Inchi
- InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15?,16-,17+,18-,19-,20+,21+,22?,23?,24?,25+,26-,27-/m0/s1
- Isomeric Smiles
- C[C@H]1CC([C@@]2(C(C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7354
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hainangenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hainangenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hainangenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hainangenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无刺番麻;剑麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU CI FAN MA;JIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spineless Agave;Sisal Hemp-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
无刺番麻;剑麻WU CI FAN MA;JIAN MASpineless Agave;Sisal Hemp-plant
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028742
Npass
NPC285556
Tcmid
9191
Pub Chem
24884103
Tcmbank
TCMBANKIN051669
Etcm Ingredient
Hainangenin
Itcmdb Generated
ITX-INGREDIENT-A0023966D2ADITX-INGREDIENT-D87AFC86BDF4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15?,16-,17+,18-,19-,20+,21+,22?,23?,24?,25+,26-,27-/m0/s1
Mol Wt
448.6440000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@@]([H])(O[C@]3([C@@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([H])C([H])([H])O3)[C@@]2([
H])C([H])([H])[H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])[C@]6([H])O[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
3.735400000000003
In Ch Ikey
GDFVLFBHNREYBP-NWCWBTMUSA-N
Tcm Name
无刺番麻;剑麻
Tcm Name2
WU CI FAN MA;JIAN MA
Mol2 Path
/TCM_database/2003_3d_all/3699.mol2
Reference
10
Num Hdonors
3
Tcm Name En
Spineless Agave;Sisal Hemp-plant
Drug Likeness
0.526
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC([C@@]2(C(C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O
Canonical Smiles
CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1)O
Molecular Weight
448.320
Molecular Formula
C27H44O5
Molecular Formula
C27H44O5
Molecular Formula
C27H44O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.876
Quantitative Estimate Of Drug Likeness（Qed）
0.526