Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21048
- Core Entity Id
- 26580
- Source Entity Count
- 1
- Preferred Name
- Hayatidine
- Name En
- Pubchem Id
- 10393930
- Smiles Canonical
- c12c([H])c([H])c(Oc3c([C@@](C([H])([H])c4c([H])c(Oc(c([H])c(c5C([H])([H])C([H])([H])N6C([H])([H])[H])[C@@]6([H])C1([H])[H])c(OC([H])([H])[H])c5[H])c(OC([H])([H])[H])c([H])c4[H])([H])N(C([H])([H])[H])C ([H])([H])C7([H])[H])c7c([H])c(OC([H])([H])[H])c3O[H])c([H])c2[H]
- Molecular Formula
- C37H40N2O6
- Molecular Weight
- 608.7350
- Inchikey
- MYHQIVSWYXBWOC-VMPREFPWSA-N
- Inchi
- InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.8594
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hayatidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hayatidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hayatidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hayatidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
锡生藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common CissampeIos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
锡生藤XI SHENG TENGCommon CissampeIos
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028826
Npass
NPC306863
Tcmid
142599249
Tcm Id
3852
Pub Chem
10393930
Tcmbank
TCMBANKIN056050
Etcm Ingredient
Hayatidine
Itcmdb Generated
ITX-INGREDIENT-93C0E9DD4844ITX-INGREDIENT-E9613847B1FE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Mol Wt
608.7350000000004
Smiles
c12c([H])c([H])c(Oc3c([C@@](C([H])([H])c4c([H])c(Oc(c([H])c(c5C([H])([H])C([H])([H])N6C([H])([H])[H])[C@@]6([H])C1([H])[H])c(OC([H])([H])[H])c5[H])c(OC([H])([H])[H])c([H])c4[H])([H])N(C([H])([H])[H])C
([H])([H])C7([H])[H])c7c([H])c(OC([H])([H])[H])c3O[H])c([H])c2[H]
Mol Log P
6.859400000000009
In Ch Ikey
MYHQIVSWYXBWOC-VMPREFPWSA-N
Tcm Name
锡生藤
Tcm Name2
XI SHENG TENG
Mol2 Path
/TCM_database/2003_3d_all/3729.mol2
Reference
6;1521
Num Hdonors
1
Tcm Name En
Common CissampeIos
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
Molecular Weight
608.290
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.271