Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38688
- Core Entity Id
- 67019
- Source Entity Count
- 1
- Preferred Name
- 15alpha-hydroxytomatidine
- Name En
- Pubchem Id
- 102093832
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([H])C([H])([H])N([H])[C@@]12[C@@]([H])(C([H])([H])[H])[C@]([H])([C@]3(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@ ]([H])(O[H])C([H])([H])C4([H])[H])[C@]45C([H])([H])[H])[C@@]5([H])C([H])([H])C3([H])[H])[C@@]6([H])O[H])[C@@]6([H])O2
- Molecular Formula
- C27H45NO3
- Molecular Weight
- 431.6610
- Inchikey
- FBBNBCYJERUAGT-VXGMPZRRSA-N
- Inchi
- InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1
- Cas Id
- Ob Score
- Mol Logp
- 4.3376
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15alpha-Hydroxytomatidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15alpha-Hydroxytomatidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15alpha-hydroxytomatidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15alpha-hydroxytomatidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
千年不烂心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN NIAN BU LAN XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Nightshade Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
千年不烂心QIAN NIAN BU LAN XINBitter Nightshade Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001620
Npass
NPC204895
Tcmid
1077131280
Pub Chem
102093832
Tcmbank
TCMBANKIN034390
Etcm Ingredient
15alpha-Hydroxytomatidine
Itcmdb Generated
ITX-INGREDIENT-33C91E578B8DITX-INGREDIENT-BA90534567CB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1
Mol Wt
431.6610000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([H])C([H])([H])N([H])[C@@]12[C@@]([H])(C([H])([H])[H])[C@]([H])([C@]3(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@
]([H])(O[H])C([H])([H])C4([H])[H])[C@]45C([H])([H])[H])[C@@]5([H])C([H])([H])C3([H])[H])[C@@]6([H])O[H])[C@@]6([H])O2
Mol Log P
4.337600000000004
In Ch Ikey
FBBNBCYJERUAGT-VXGMPZRRSA-N
Tcm Name
千年不烂心
Tcm Name2
QIAN NIAN BU LAN XIN
Mol2 Path
/TCM_database/2003_3d_all/4190.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Bitter Nightshade Fruit
Drug Likeness
0.534
Num Hacceptors
4
Isomeric Smiles
C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1
Canonical Smiles
CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)O)C)NC1
Molecular Weight
431.340
Molecular Formula
C27H45NO3
Molecular Formula
C27H45NO3
Molecular Formula
C27H45NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.534