Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44277
- Core Entity Id
- 87288
- Source Entity Count
- 1
- Preferred Name
- 3-acetyloxy-16 alpha -hydroxytrametenolic acid
- Name En
- Pubchem Id
- 162878280
- Smiles Canonical
- CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)C[C@@H](O)[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3
- Molecular Formula
- C32H50O5
- Molecular Weight
- 515.0000
- Inchikey
- SRDNLMOBFKJOSD-SVKKCFALSA-N
- Inchi
- InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25-,26+,27+,30-,31-,32+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 84.0000
- Molecular Volume
- 393.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-acetyloxy-16 alpha -hydroxytrametenolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-acetyloxy-16 alpha -hydroxytrametenolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Poria cocos
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.
茯苓Poria cocos4.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
TCMBANKIN014459
Etcm Ingredient
3-acetyloxy-16 alpha -hydroxytrametenolic acid
Itcmdb Generated
ITX-INGREDIENT-24B2064D00D6ITX-INGREDIENT-F0D5671D4B93
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(O[H])=O)C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C
2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(C([H])([H])[H])=O
37 Flag
37
C Count
32
N Count
0
O Count
5
P Count
0
S Count
0
Tcm Name
茯苓
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/3-acetyloxy-16 alpha -hydroxytrametenolic acid.mol2
Tcm Name En
Poria cocos
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
5
Molecular Weight
514.370
Molecular Volume
393
Molecular Weight
515
Molecular Formula
C32H50O5
Molecular Formula
C32H50O5
Num Rotatable Bonds
7
Molecular Polar Surface Area
84
Fda Maximum Daily Dose (Fdamdd)
0.635
Quantitative Estimate Of Drug Likeness（Qed）
0.292