IngredientID 44524
(20R,23R)-3b,20-dihydroxy-19-oxodammar-24-en-21-oic acid 21,23-lactone 3-O-[a-L-rhamnopyranosyl-(
C46H72O17
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44524
- Core Entity Id
- 87535
- Source Entity Count
- 1
- Preferred Name
- (20R,23R)-3b,20-dihydroxy-19-oxodammar-24-en-21-oic acid 21,23-lactone 3-O-[a-L-rhamnopyranosyl-(
- Name En
- Pubchem Id
- 163031890
- Smiles Canonical
- CC(C)=C[C@H]1C[C@@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C=O)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@]23C)C(=O)O1
- Molecular Formula
- C46H72O17
- Molecular Weight
- 897.0000
- Inchikey
- YTXBZOXUBSFCCT-QNIIBKPESA-N
- Inchi
- InChI=1S/C46H72O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-40,48-54,56H,8-15,17-19H2,1-7H3/t22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,43+,44+,45+,46+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.0000
- Num H Donors
- 8
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 261.0000
- Molecular Volume
- 615.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(20R,23R)-3b,20-dihydroxy-19-oxodammar-24-en-21-oic acid 21,23-lactone 3-O-[a-L-rhamnopyranosyl-(
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(20R,23R)-3b,20-dihydroxy-19-oxodammar-24-en-21-oic acid 21,23-lactone 3-O-[a-L-rhamnopyranosyl-(
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015340
Etcm Ingredient
(20R,23R)-3b,20-dihydroxy-19-oxodammar-24-en-21-oic acid 21,23-lactone 3-O-[a-L-rhamnopyranosyl-(
Itcmdb Generated
ITX-INGREDIENT-9F54FCB4C2F9ITX-INGREDIENT-B3DB33188CCB
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
Smiles
[C@@]1([H])([C@@]2(O[H])C(=O)O[C@@]([H])(\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(C([H])(
[H])[H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@]([H])(O[C@@]4([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@](
[H])(O[H])C([H])([H])O5)[C@@]([H])(O[H])C([H])([H])O3)C([H])([H])C6([H])[H])[C@]67C([H])=O)[C@@]7([H])C([H])([H])C8([H])[H])[C@@]18[H]
37 Flag
37
C Count
46
N Count
0
O Count
17
P Count
0
S Count
0
Tcm Name
绞股蓝
Tcm Name2
Gynostemma pentaphyllum
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/绞股蓝/Gynostemma pentaphyllum/structure/(20R,23R)-3b,20-dihydroxy-19-oxodammar-24-en-21-oic acid 21,23-lactone 3-O-[a-L-rhamnopyranosyl-(.mol2
Tcm Name En
Gynostemma pentaphyllum
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
8
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Num H Acceptors
17
Molecular Weight
896.480
Molecular Volume
615
Molecular Weight
897
Molecular Formula
C46H72O17
Molecular Formula
C46H72O17
Num Rotatable Bonds
9
Molecular Polar Surface Area
261
Fda Maximum Daily Dose (Fdamdd)
0.079
Quantitative Estimate Of Drug Likeness（Qed）
0.070