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
- 13702
- Core Entity Id
- 18401
- Source Entity Count
- 1
- Preferred Name
- Capillipnin
- Name En
- Pubchem Id
- 5315674
- Smiles Canonical
- CCCCCC1=C(C(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C23H36O14
- Molecular Weight
- 536.5270
- Inchikey
- GAFMLQJYQJRVDA-RYHIYULWSA-N
- Inchi
- InChI=1S/C23H36O14/c1-2-3-4-5-9-20(36-22-18(32)16(30)14(28)12(7-24)34-22)10(26)6-11(27)21(9)37-23-19(33)17(31)15(29)13(8-25)35-23/h6,12-19,22-33H,2-5,7-8H2,1H3/t12-,13-,14-,15-,16+,17+,18-,19-,22+,23+/m1/s1
- Isomeric Smiles
- CCCCCC1=C(C(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.8121
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capillipnin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capillipnin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capillipnin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
capillipnin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细梗香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI GENG XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HairydtaIk Loosestrife
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
细梗香草XI GENG XIANG CAOHairydtaIk Loosestrife
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019663
Npass
NPC137491
Tcmid
3124
Pub Chem
5315674
Tcmbank
TCMBANKIN044273TCMBANKIN017756
Etcm Ingredient
Capillipnin
Itcmdb Generated
ITX-INGREDIENT-31ECF58877F2ITX-INGREDIENT-6251B3B8A026
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H36O14/c1-2-3-4-5-9-20(36-22-18(32)16(30)14(28)12(7-24)34-22)10(26)6-11(27)21(9)37-23-19(33)17(31)15(29)13(8-25)35-23/h6,12-19,22-33H,2-5,7-8H2,1H3/t12-,13-,14-,15-,16+,17+,18-,19-,22+,23+/m1/s1
Mol Wt
536.5270000000003
Smiles
CCCCCC1=C(C(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-2.812099999999998
In Ch Ikey
GAFMLQJYQJRVDA-RYHIYULWSA-N
Tcm Name
细梗香草
Tcm Name2
XI GENG XIANG CAO
Mol2 Path
/TCM_database/2007_3d_all/03124.mol2
Reference
778
Num Hdonors
10
Tcm Name En
HairydtaIk Loosestrife
Drug Likeness
0.136
Num Hacceptors
14
Isomeric Smiles
CCCCCC1=C(C(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CCCCCC1=C(C(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
536.210
Molecular Formula
C23H36O14
Molecular Formula
C23H36O14
Molecular Formula
C23H36O14
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.136