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
- 13541
- Core Entity Id
- 18221
- Source Entity Count
- 1
- Preferred Name
- Campesteryl-d-glucoside-6'-palmitate
- Name En
- Pubchem Id
- 6324874
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(C)C(C)C)C)C)O)O)O
- Molecular Formula
- C50H88O7
- Molecular Weight
- 801.2470
- Inchikey
- DAPLORBFRRJHHY-KPBDKDBXSA-N
- Inchi
- InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3/t35?,36?,38-,39?,40+,41?,42?,43+,45+,46-,47+,48+,49-,50+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 11.4911
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Campesteryl-D-glucoside-6'-palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Campesteryl-d-glucoside-6'-palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Campesteryl-d-glucoside-6'-palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
campesteryl-d-glucoside-6'-palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019483
Npass
NPC184572
Tcmid
3043
Pub Chem
6324874
Tcmbank
TCMBANKIN035386
Etcm Ingredient
Campesteryl-D-glucoside-6'-palmitate
Itcmdb Generated
ITX-INGREDIENT-76179B9A8A08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3/t35?,36?,38-,39?,40+,41?,42?,43+,45+,46-,47+,48+,49-,50+/m0/s1
Mol Wt
801.2470000000001
Smiles
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(C)C(C)C)C)C)O)O)O
Mol Log P
11.49109999999999
In Ch Ikey
DAPLORBFRRJHHY-KPBDKDBXSA-N
Num Hdonors
3
Drug Likeness
0.054
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C)C)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(C)C(C)C)C)C)O)O)O
Molecular Weight
814.670
Molecular Formula
C51H90O7
Molecular Formula
C50H88O7
Molecular Formula
C50H88O7
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.127
Quantitative Estimate Of Drug Likeness（Qed）
0.054