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
- 47042
- Core Entity Id
- 90053
- Source Entity Count
- 1
- Preferred Name
- 20-epibryonolic acid
- Name En
- Pubchem Id
- 159970
- Smiles Canonical
- CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@](C)(C(=O)O)C[C@H]2[C@]1(C)CC3
- Molecular Formula
- C30H48O3
- Molecular Weight
- 457.0000
- Inchikey
- BHVJSLPLFOAMEV-UHIFYLTQSA-N
- Inchi
- InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.0000
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 58.0000
- Molecular Volume
- 355.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20-epibryonolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20-epibryonolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
葫芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Calabash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葫芦Calabash4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN023912
Etcm Ingredient
20-epibryonolic acid
Itcmdb Generated
ITX-INGREDIENT-C1A64E9E6D58ITX-INGREDIENT-F4DB8FDC5612
Attributes
Merged source attributes and domain-specific metadata.
Alog P
7
Smiles
C1([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@]([C@]([H])(C([H])([H])[C@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])[C@]
34C([H])([H])[H])=C4C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
37 Flag
37
C Count
30
N Count
0
O Count
3
P Count
0
S Count
0
Tcm Name
葫芦
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/葫芦/structure/20-epibryonolic acid.mol2
Tcm Name En
Calabash
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
2
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Num H Acceptors
3
Molecular Weight
456.360
Molecular Volume
355
Molecular Weight
457
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.405