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
- 46533
- Core Entity Id
- 89544
- Source Entity Count
- 1
- Preferred Name
- methyl 2beta ,3beta -dihydroxy-D C-friedoolean-8-en-29-oate
- Name En
- Pubchem Id
- 24850762
- Smiles Canonical
- COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]1CC4
- Molecular Formula
- C31H50O4
- Molecular Weight
- 487.0000
- Inchikey
- WXVFRJLEEWPFQZ-MXJYONDUSA-N
- Inchi
- InChI=1S/C31H50O4/c1-26(2)22-10-9-20-19(29(22,5)17-21(32)24(26)33)11-12-31(7)23-18-28(4,25(34)35-8)14-13-27(23,3)15-16-30(20,31)6/h21-24,32-33H,9-18H2,1-8H3/t21-,22-,23+,24-,27+,28+,29+,30+,31-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 67.0000
- Molecular Volume
- 368.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
methyl 2beta ,3beta -dihydroxy-D C-friedoolean-8-en-29-oate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl 2beta ,3beta -dihydroxy-D C-friedoolean-8-en-29-oate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022086
Etcm Ingredient
methyl 2beta ,3beta -dihydroxy-D C-friedoolean-8-en-29-oate
Itcmdb Generated
ITX-INGREDIENT-11BC47A6A9ABITX-INGREDIENT-41F6A5BDF10A
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
C1([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@]([C@]([H])(C([H])([H])[C@@](C(OC([H])([H])[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])[C@@]1([H])O[H]
37 Flag
37
C Count
31
N Count
0
O Count
4
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/methyl 2beta ,3beta -dihydroxy-D C-friedoolean-8-en-29-oate.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
4
Molecular Weight
486.370
Molecular Volume
368
Molecular Weight
487
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Num Rotatable Bonds
2
Molecular Polar Surface Area
67
Fda Maximum Daily Dose (Fdamdd)
0.870
Quantitative Estimate Of Drug Likeness（Qed）
0.331