Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27468
- Core Entity Id
- 33718
- Source Entity Count
- 1
- Preferred Name
- Neotigogenone
- Name En
- Pubchem Id
- 12304449
- 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])(C3([H])[H])O[C@]4(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([H])C([H])([H])O4) [C@@]2([H])C([H])([H])[H])[C@]35[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])C1=O
- Molecular Formula
- C27H42O3
- Molecular Weight
- 414.6300
- Inchikey
- CIBAPVLFORANSS-BQVCAETNSA-N
- Inchi
- InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17-,18-,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[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 6.0020
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neotigogenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neotigogenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neotigogenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neotigogenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
琼麻;剑麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sisal Hemp-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
琼麻;剑麻JIAN MASisal Hemp-plant
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036753
Tcmid
15458
Pub Chem
12304449
Tcmbank
TCMBANKIN051425
Etcm Ingredient
Neotigogenone
Itcmdb Generated
ITX-INGREDIENT-4A7342EF5B74ITX-INGREDIENT-53B75BFF9CB8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17-,18-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
Mol Wt
414.6300000000003
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])(C3([H])[H])O[C@]4(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([H])C([H])([H])O4)
[C@@]2([H])C([H])([H])[H])[C@]35[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])C1=O
Mol Log P
6.002000000000007
In Ch Ikey
CIBAPVLFORANSS-BQVCAETNSA-N
Tcm Name
琼麻;剑麻
Tcm Name2
JIAN MA
Mol2 Path
/TCM_database/2003_3d_all/6243.mol2
Reference
10
Num Hdonors
0
Tcm Name En
Sisal Hemp-plant
Drug Likeness
0.487
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
Molecular Weight
414.310
Molecular Formula
C27H42O3
Molecular Formula
C27H42O3
Molecular Formula
C27H42O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.448
Quantitative Estimate Of Drug Likeness（Qed）
0.487