Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19384
- Core Entity Id
- 24726
- Source Entity Count
- 1
- Preferred Name
- Forticine
- Name En
- Pubchem Id
- 10364556
- Smiles Canonical
- CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C
- Molecular Formula
- C27H45NO2
- Molecular Weight
- 415.6620
- Inchikey
- NEMWYOKGHGSVSC-MEJCXAHJSA-N
- Inchi
- InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5632
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Forticine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Forticine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Forticine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
forticine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(20S,22S,25S)-5alpha-cevanine-3beta,6beta-diol
Role
alias
Source
TCMBank
Preferred
No
Name
NS00094273
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094273
Role
alias
Source
itcmdb_public
Preferred
No
Name
forticine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(20S,22S,25S)-5alpha-cevanine-3beta,6beta-diolNS00094273
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026708
Npass
NPC142879
Tcmid
7927
Tcm Id
117311196011961119621402421148
Pub Chem
10364556
Tcmbank
TCMBANKIN046731
Etcm Ingredient
Forticine
Itcmdb Generated
ITX-INGREDIENT-A36731FCC4E6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
Mol Wt
415.6620000000003
Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C
Mol Log P
4.563200000000006
In Ch Ikey
NEMWYOKGHGSVSC-MEJCXAHJSA-N
Mol2 Path
/TCM_database/2007_3d_all/07928.mol2
Reference
4217
Num Hdonors
2
Drug Likeness
0.609
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C
Canonical Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C
Herb Alias Names
NS00094273
Molecular Weight
415.350
Molecular Weight
415.7 g/mol
Molecular Formula
C27H45NO2
Molecular Formula
C27H45NO2
Molecular Formula
C27H45NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.300
Quantitative Estimate Of Drug Likeness（Qed）
0.609