Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 238
- Core Entity Id
- 2371
- Source Entity Count
- 1
- Preferred Name
- 22-o-angeloyl theasapogenol e
- Name En
- Pubchem Id
- 5318861
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C)O)CO)(C)C)O
- Molecular Formula
- C35H54O7
- Molecular Weight
- 586.8100
- Inchikey
- IQYIDEWXVLGTDZ-QMVKLJKRSA-N
- Inchi
- InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+/t22?,23-,24?,25?,26-,27?,28+,31?,32+,33?,34-,35?/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC([C@@]5(C)C=O)O)C)C)C)O)CO)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7498
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22-O-Angeloyl theasapogenol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22-o-angeloyl theasapogenol e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-o-angeloyl theasapogenol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22-o-angeloyl theasapogenol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003747
Npass
NPC266943
Tcmid
1237
Pub Chem
5318861
Tcmbank
TCMBANKIN023460
Etcm Ingredient
22-O-Angeloyl theasapogenol E
Itcmdb Generated
ITX-INGREDIENT-A44B8DF7CDA4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+/t22?,23-,24?,25?,26-,27?,28+,31?,32+,33?,34-,35?/m1/s1
Mol Wt
586.8100000000003
Smiles
CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C)O)CO)(C)C)O
Mol Log P
4.749800000000008
In Ch Ikey
IQYIDEWXVLGTDZ-QMVKLJKRSA-N
Num Hdonors
4
Drug Likeness
0.162
Num Hacceptors
7
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC([C@@]5(C)C=O)O)C)C)C)O)CO)(C)C)O
Canonical Smiles
CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C)O)CO)(C)C)O
Molecular Weight
586.390
Molecular Formula
C35H54O7
Molecular Formula
C35H54O7
Molecular Formula
C35H54O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.162