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
- 10894
- Core Entity Id
- 15273
- Source Entity Count
- 1
- Preferred Name
- Annoglabayin
- Name En
- Pubchem Id
- 101366195
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C5CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)C)C
- Molecular Formula
- C38H62
- Molecular Weight
- 518.9140
- Inchikey
- MBCJFPLQIQHPRM-XQEMYRGFSA-N
- Inchi
- InChI=1S/C38H62/c1-33(2)15-7-17-35(5)29(33)13-19-37-21-25(9-11-31(35)37)27(23-37)28-24-38-20-14-30-34(3,4)16-8-18-36(30,6)32(38)12-10-26(28)22-38/h25-32H,7-24H2,1-6H3/t25-,26-,27-,28-,29-,30-,31+,32+,35-,36-,37+,38+/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)[C@@H]5C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 11.0844
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annoglabayin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annoglabayin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Annoglabayin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
annoglabayin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016211
Npass
NPC229873
Tcmid
1301
Pub Chem
101366195
Tcmbank
TCMBANKIN046505
Etcm Ingredient
Annoglabayin
Itcmdb Generated
ITX-INGREDIENT-75E67C07A392
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H62/c1-33(2)15-7-17-35(5)29(33)13-19-37-21-25(9-11-31(35)37)27(23-37)28-24-38-20-14-30-34(3,4)16-8-18-36(30,6)32(38)12-10-26(28)22-38/h25-32H,7-24H2,1-6H3/t25-,26-,27-,28-,29-,30-,31+,32+,35-,36-,37+,38+/m1/s1
Mol Wt
518.9140000000006
Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C5CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)C)C
Mol Log P
11.08439999999999
In Ch Ikey
MBCJFPLQIQHPRM-XQEMYRGFSA-N
Mol2 Path
/TCM_database/2007_3d_all/01301.mol2
Reference
4782
Num Hdonors
0
Drug Likeness
0.324
Num Hacceptors
0
Isomeric Smiles
C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)[C@@H]5C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C5CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)C)C
Molecular Weight
518.490
Molecular Weight
518.9 g/mol
Molecular Formula
C38H62
Molecular Formula
C38H62
Molecular Formula
C38H62
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.838
Quantitative Estimate Of Drug Likeness（Qed）
0.324