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
- 21905
- Core Entity Id
- 27532
- Source Entity Count
- 1
- Preferred Name
- Hypoglaunine
- Name En
- Pubchem Id
- 5318394
- Smiles Canonical
- CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
- Molecular Formula
- C41H47NO20
- Molecular Weight
- 873.8140
- Inchikey
- SNHDYNFTVFWAHX-HXJJIMNWSA-N
- Inchi
- InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-34(48)24-11-13-53-15-24)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18-,27?,28+,29-,30+,31-,32+,33-,37-,38+,39-,40+,41?/m0/s1
- Isomeric Smiles
- C[C@H]1C2=C(C=NC=C2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@](C5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0353
- Num H Donors
- 2
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypoglaunine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypoglaunine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypoglaunine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypoglaunine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
昆明山海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUN MING SHAN HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glaucousback Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
昆明山海棠KUN MING SHAN HAI TANGGlaucousback Threewingnut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029856
Npass
NPC62699
Tcmid
10896
Pub Chem
5318394
Tcmbank
TCMBANKIN046082
Etcm Ingredient
Hypoglaunine
Itcmdb Generated
ITX-INGREDIENT-C933DE1B431F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-34(48)24-11-13-53-15-24)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18-,27?,28+,29-,30+,31-,32+,33-,37-,38+,39-,40+,41?/m0/s1
Mol Wt
873.8140000000001
Mol Log P
1.035300000000003
In Ch Ikey
SNHDYNFTVFWAHX-HXJJIMNWSA-N
Tcm Name
昆明山海棠
Tcm Name2
KUN MING SHAN HAI TANG
Mol2 Path
/TCM_database/2007_3d_all/10897.mol2
Reference
1861
Num Hdonors
2
Tcm Name En
Glaucousback Threewingnut
Drug Likeness
0.277
Num Hacceptors
21
Isomeric Smiles
C[C@H]1C2=C(C=NC=C2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@](C5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
Canonical Smiles
CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
Molecular Weight
873.270
Molecular Weight
873.8 g/mol
Molecular Formula
C41H47NO20
Molecular Formula
C41H47NO20
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.277