Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30581
- Core Entity Id
- 37176
- Source Entity Count
- 1
- Preferred Name
- Pregna-5,16-dien-3beta-ol-20-one 3-o-beta-chacotrioside
- Name En
- Pubchem Id
- 11968850
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC=C7C(=O)C)C)C)CO)O)O)O
- Molecular Formula
- C39H60O15
- Molecular Weight
- 768.8940
- Inchikey
- OTJIOMRYLVVIJV-PCWXWXKESA-N
- Inchi
- InChI=1S/C39H60O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,8,17-18,20-21,23-37,40,42-48H,7,9-15H2,1-5H3/t17-,18-,20-,21?,23?,24?,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5(C6CC[C@]7(C(C6CC=C5C4)CC=C7C(=O)C)C)C)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0368
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pregna-5,16-dien-3beta-ol-20-one 3-O-beta-chacotrioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pregna-5,16-dien-3beta-ol-20-one 3-o-beta-chacotrioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pregna-5,16-dien-3beta-ol-20-one 3-o-beta-chacotrioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pregna-5,16-dien-3beta-ol-20-one 3-o-beta-chacotrioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pregna-5,16-dien-3β-ol-20-one 3-o-β-chacotrio-side
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
pregna-5,16-dien-3β-ol-20-one 3-o-β-chacotrio-side
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040685
Npass
NPC238128
Tcmid
1776731838
Pub Chem
11968850
Tcmbank
TCMBANKIN038468
Etcm Ingredient
Pregna-5,16-dien-3beta-ol-20-one 3-O-beta-chacotrioside
Itcmdb Generated
ITX-INGREDIENT-8B86361901D1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H60O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,8,17-18,20-21,23-37,40,42-48H,7,9-15H2,1-5H3/t17-,18-,20-,21?,23?,24?,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/m0/s1
Mol Wt
768.8940000000002
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC=C7C(=O)C)C)C)CO)O)O)O
Mol Log P
-0.03679999999999511
In Ch Ikey
OTJIOMRYLVVIJV-PCWXWXKESA-N
Mol2 Path
/TCM_database/2003_3d_all/7008.mol2
Reference
6
Num Hdonors
8
Drug Likeness
0.152
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5(C6CC[C@]7(C(C6CC=C5C4)CC=C7C(=O)C)C)C)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC=C7C(=O)C)C)C)CO)O)O)O
Molecular Weight
768.390
Molecular Formula
C39H60O15
Molecular Formula
C39H60O15
Molecular Formula
C39H60O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.306
Quantitative Estimate Of Drug Likeness（Qed）
0.152