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
- 20077
- Core Entity Id
- 25495
- Source Entity Count
- 1
- Preferred Name
- Germine
- Name En
- Pubchem Id
- 139292053
- Smiles Canonical
- CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(C)O
- Molecular Formula
- C27H43NO8
- Molecular Weight
- 509.6400
- Inchikey
- RNPABQVCNAUEIY-GUQYYFCISA-N
- Inchi
- InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8141
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Germine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Germine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Germine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
germine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
508-65-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
508-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001511
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001511
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0099115
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0099115
Role
alias
Source
HERB_v2
Preferred
No
Name
Germin
Role
alias
Source
HERB_v2
Preferred
No
Name
Germin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00180429-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00180429-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 23881
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-23881
Role
alias
Source
HERB_v2
Preferred
No
Name
TN0Y49N59S
Role
alias
Source
itcmdb_public
Preferred
No
Name
TN0Y49N59S
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TN0Y49N59S
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TN0Y49N59S
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
508-65-6ACon1_001511BRN 0099115GerminNCGC00180429-01NSC 23881NSC-23881TN0Y49N59SUNII-TN0Y49N59S
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027587
Tcmid
8352
Pub Chem
139292053442976
Tcmbank
TCMBANKIN045784
Etcm Ingredient
Germine
Itcmdb Generated
ITX-INGREDIENT-186CDA421072
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1
Mol Wt
509.6400000000003
Smiles
CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(C)O
Mol Log P
-0.8140999999999978
In Ch Ikey
RNPABQVCNAUEIY-GUQYYFCISA-N
Mol2 Path
/TCM_database/2003_3d_all/3323.mol2
Reference
658
Num Hdonors
7
Drug Likeness
0.222
Num Hacceptors
9
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O
Canonical Smiles
CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(C)O
Herb Alias Names
GerminTN0Y49N59S508-65-6ACon1_001511UNII-TN0Y49N59SNSC-23881NCGC00180429-01NSC 23881BRN 0099115
Molecular Weight
509.300
Molecular Weight
509.6 g/mol
Molecular Formula
C27H43NO8
Molecular Formula
C27H43NO8
Molecular Formula
C27H43NO8
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.222