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
- 42107
- Core Entity Id
- 85118
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-D C-friedoolena-7,9(11)-dien-29-oic acid
- Name En
- Pubchem Id
- 163038008
- Smiles Canonical
- CC1(C)C(=O)CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@H]12
- Molecular Formula
- C30H44O3
- Molecular Weight
- 453.0000
- Inchikey
- LNNTYNWJFLIALA-VZJYYLGYSA-N
- Inchi
- InChI=1S/C30H44O3/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/h8,10,21-22H,9,11-18H2,1-7H3,(H,32,33)/t21-,22+,26+,27+,28+,29+,30-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 54.0000
- Molecular Volume
- 348.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-oxo-D C-friedoolena-7,9(11)-dien-29-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxo-D C-friedoolena-7,9(11)-dien-29-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006803
Etcm Ingredient
3-oxo-D C-friedoolena-7,9(11)-dien-29-oic acid
Itcmdb Generated
ITX-INGREDIENT-5773E4698F23ITX-INGREDIENT-FFA8505E391E
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
C1([H])([H])[C@](C([H])([H])[H])(C(=C([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])C4=C([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)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/3-oxo-D C-friedoolena-7,9(11)-dien-29-oic 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
1
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Num H Acceptors
3
Molecular Weight
452.330
Molecular Volume
348
Molecular Weight
453
Molecular Formula
C30H44O3
Molecular Formula
C30H44O3
Num Rotatable Bonds
1
Molecular Polar Surface Area
54
Fda Maximum Daily Dose (Fdamdd)
0.860
Quantitative Estimate Of Drug Likeness（Qed）
0.452