ITCMDBv1
IngredientID 40372

3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-oic acid

C39H52O4

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Relationship Network

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40372
Core Entity Id
83383
Source Entity Count
1
Preferred Name
3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-oic acid
Name En
Pubchem Id
162834557
Smiles Canonical
CC1(C)[C@@H](C(=O)/C=C/c2ccc(O)cc2)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
C39H52O4
Molecular Weight
585.0000
Inchikey
PVUONCXXZOGMMT-QSUMKAQSSA-N
Inchi
InChI=1S/C39H52O4/c1-34(2)29(30(41)14-10-25-8-11-26(40)12-9-25)16-18-37(5)27-17-19-39(7)32-24-36(4,33(42)43)21-20-35(32,3)22-23-38(39,6)28(27)13-15-31(34)37/h8-14,17,29,31-32,40H,15-16,18-24H2,1-7H3,(H,42,43)/b14-10+/t29-,31+,32-,35-,36-,37-,38-,39+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
8.0000
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
Polar Surface Area
75.0000
Molecular Volume
434.0000
Alogp
8.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
葫芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Calabash
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

葫芦Calabash

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN000808
Etcm Ingredient
3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-oic acid
Itcmdb Generated
ITX-INGREDIENT-600C7494C963ITX-INGREDIENT-B371464B35FC

Attributes

Merged source attributes and domain-specific metadata.

Alog P
8
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@@]([H])(C(=O)\C([H])=C([H])\c6c([H])c([H])c(O[H])c([H])c6[H])C1([H])[H]
37 Flag
37
C Count
39
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/3beta -O-(E)-coumaroyl-D C-friedooleana-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
2
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Num H Acceptors
4
Molecular Weight
584.390
Molecular Volume
434
Molecular Weight
585
Molecular Formula
C39H52O4
Molecular Formula
C39H52O4
Num Rotatable Bonds
4
Molecular Polar Surface Area
75
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.346