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
- 19983
- Core Entity Id
- 25391
- Source Entity Count
- 1
- Preferred Name
- Genkwadaphnin-20-palmitate
- Name En
- Pubchem Id
- 101006324
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)C(=C)C
- Molecular Formula
- C50H64O11
- Molecular Weight
- 841.0510
- Inchikey
- LYYPJEFOTGICOP-LAWOVUQCSA-N
- Inchi
- InChI=1S/C50H64O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-38(51)56-31-46-42(58-46)39-43-48(32(2)3)41(57-44(53)35-25-20-18-21-26-35)34(5)49(39,37-30-33(4)40(52)47(37,55)45(46)54)61-50(59-43,60-48)36-27-22-19-23-28-36/h18-23,25-28,30,34,37,39,41-43,45,54-55H,2,6-17,24,29,31H2,1,3-5H3/t34-,37-,39+,41-,42+,43-,45-,46+,47-,48+,49+,50-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3([C@@H]6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.2006
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genkwadaphnin-20-palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genkwadaphnin-20-palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Genkwadaphnin-20-palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
油瑞香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU RUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oily Daphne*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
油瑞香YOU RUI XIANGOily Daphne*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027473
Npass
NPC63642
Tcmid
8287
Pub Chem
101006324
Tcmbank
TCMBANKIN046595
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H64O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-38(51)56-31-46-42(58-46)39-43-48(32(2)3)41(57-44(53)35-25-20-18-21-26-35)34(5)49(39,37-30-33(4)40(52)47(37,55)45(46)54)61-50(59-43,60-48)36-27-22-19-23-28-36/h18-23,25-28,30,34,37,39,41-43,45,54-55H,2,6-17,24,29,31H2,1,3-5H3/t34-,37-,39+,41-,42+,43-,45-,46+,47-,48+,49+,50-/m1/s1
Mol Wt
841.051
Mol Log P
8.20060000000001
In Ch Ikey
LYYPJEFOTGICOP-LAWOVUQCSA-N
Tcm Name
油瑞香
Tcm Name2
YOU RUI XIANG
Mol2 Path
/TCM_database/2007_3d_all/08288.mol2
Reference
2410
Num Hdonors
2
Tcm Name En
Oily Daphne*
Drug Likeness
0.058
Num Hacceptors
11
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3([C@@H]6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)C(=C)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)C(=C)C
Molecular Weight
841 g/mol
Molecular Formula
C50H64O11
Num Rotatable Bonds
20