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
- 13345
- Core Entity Id
- 18001
- Source Entity Count
- 1
- Preferred Name
- Caerulescenoside
- Name En
- Pubchem Id
- 10101796
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
- Molecular Formula
- C35H46O20
- Molecular Weight
- 786.7330
- Inchikey
- UPUFWLLYIABQBF-JASYHDAHSA-N
- Inchi
- InChI=1S/C35H46O20/c1-14-24(43)31(54-34-27(46)26(45)25(44)21(12-36)51-34)28(47)35(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1917
- Num H Donors
- 12
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caerulescenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caerulescenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caerulescenoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caerulescenoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
列当
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIE DANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Skyblue Broomrape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
列当LIE DANGSkyblue Broomrape
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019262
Npass
NPC111981
Tcmid
2859
Pub Chem
10101796
Tcmbank
TCMBANKIN047832
Etcm Ingredient
Caerulescenoside
Itcmdb Generated
ITX-INGREDIENT-5670A728C429
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H46O20/c1-14-24(43)31(54-34-27(46)26(45)25(44)21(12-36)51-34)28(47)35(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1
Mol Wt
786.733000000001
Mol Log P
-3.191699999999995
In Ch Ikey
UPUFWLLYIABQBF-JASYHDAHSA-N
Tcm Name
列当
Tcm Name2
LIE DANG
Mol2 Path
/TCM_database/2007_3d_all/02859.mol2
Reference
4920
Num Hdonors
12
Tcm Name En
Skyblue Broomrape
Drug Likeness
0.054
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Weight
786.260
Molecular Formula
C35H46O20
Molecular Formula
C35H46O20
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.054