Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14288
- Core Entity Id
- 19050
- Source Entity Count
- 1
- Preferred Name
- Chloromaloside e
- Name En
- Pubchem Id
- 6324919
- Smiles Canonical
- C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCC(C)OC.CCC(C)OCCCO.CO.COC.COC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
- Molecular Formula
- C59H260O32
- Molecular Weight
- 1482.6970
- Inchikey
- JTWPVKFCUXGHSG-ARORFBBCSA-N
- Inchi
- InChI=1S/C7H16O2.C5H12O.2C2H6O.2C2H6.CH4O.38CH4.26H2O/c1-3-7(2)9-6-4-5-8;1-4-5(2)6-3;2*1-3-2;3*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-8H,3-6H2,1-2H3;5H,4H2,1-3H3;2*1-2H3;2*1-2H3;2H,1H3;38*1H4;26*1H2/t7-;5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m01...................................................................../s1
- Isomeric Smiles
- C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC[C@@H](C)OC.CC[C@H](C)OCCCO.CO.COC.COC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
- Cas Id
- Ob Score
- Mol Logp
- 7.5309
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chloromaloside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chloromaloside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chloromaloside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶吊兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE DIAO LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bigleaf Breaketplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶吊兰DA YE DIAO LANBigleaf Breaketplant
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020375
Tcmid
3563
Pub Chem
6324919
Tcmbank
TCMBANKIN044475
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H16O2.C5H12O.2C2H6O.2C2H6.CH4O.38CH4.26H2O/c1-3-7(2)9-6-4-5-8;1-4-5(2)6-3;2*1-3-2;3*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-8H,3-6H2,1-2H3;5H,4H2,1-3H3;2*1-2H3;2*1-2H3;2H,1H3;38*1H4;26*1H2/t7-;5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m01...................................................................../s1
Mol Wt
1482.697000000002
Mol Log P
7.530900000000006
In Ch Ikey
JTWPVKFCUXGHSG-ARORFBBCSA-N
Tcm Name
大叶吊兰
Tcm Name2
DA YE DIAO LAN
Mol2 Path
/TCM_database/2007_3d_all/03563.mol2
Reference
893
Num Hdonors
2
Tcm Name En
Bigleaf Breaketplant
Drug Likeness
0.242
Num Hacceptors
6
Isomeric Smiles
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC[C@@H](C)OC.CC[C@H](C)OCCCO.CO.COC.COC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Canonical Smiles
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCC(C)OC.CCC(C)OCCCO.CO.COC.COC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Molecular Formula
C59H260O32
Num Rotatable Bonds
7