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
- 236
- Core Entity Id
- 2351
- Source Entity Count
- 1
- Preferred Name
- 22-o-angeloyl theasapogenol a
- Name En
- Pubchem Id
- 5318839
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)(C)C)O
- Molecular Formula
- C35H56O7
- Molecular Weight
- 588.8260
- Inchikey
- BKBHDJLHSWOMFP-QMVKLJKRSA-N
- Inchi
- InChI=1S/C35H56O7/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/h9-10,22-28,36-40H,11-19H2,1-8H3/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)CO)O)C)C)C)O)CO)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5432
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22-O-Angeloyl theasapogenol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22-o-angeloyl theasapogenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22-o-angeloyl theasapogenol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-o-angeloyl theasapogenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003745
Npass
NPC110116
Tcmid
1235
Pub Chem
5318839
Tcmbank
TCMBANKIN025261
Etcm Ingredient
22-O-Angeloyl theasapogenol A
Itcmdb Generated
ITX-INGREDIENT-076781FD0BD8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H56O7/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/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9+/t22?,23-,24?,25?,26-,27?,28+,31?,32+,33?,34-,35?/m1/s1
Mol Wt
588.8260000000004
Smiles
CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)(C)C)O
Mol Log P
4.543200000000008
In Ch Ikey
BKBHDJLHSWOMFP-QMVKLJKRSA-N
Num Hdonors
5
Drug Likeness
0.185
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)CO)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)CO)O)C)C)C)O)CO)(C)C)O
Molecular Weight
588.400
Molecular Formula
C35H56O7
Molecular Formula
C35H56O7
Molecular Formula
C35H56O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.185