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
- 46087
- Core Entity Id
- 89098
- Source Entity Count
- 1
- Preferred Name
- 3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-ol
- Name En
- Pubchem Id
- 163098774
- 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)(CO)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@H]12
- Molecular Formula
- C39H54O3
- Molecular Weight
- 571.0000
- Inchikey
- FISRZVGKIIDWOL-IXPNCUBESA-N
- Inchi
- InChI=1S/C39H54O3/c1-34(2)30(31(42)14-10-26-8-11-27(41)12-9-26)16-18-37(5)28-17-19-39(7)33-24-35(3,25-40)20-21-36(33,4)22-23-38(39,6)29(28)13-15-32(34)37/h8-14,17,30,32-33,40-41H,15-16,18-25H2,1-7H3/b14-10+/t30-,32+,33-,35-,36-,37-,38-,39+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 8.0000
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 58.0000
- Molecular Volume
- 432.0000
- 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-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN020537
Etcm Ingredient
3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-ol
Itcmdb Generated
ITX-INGREDIENT-8F92356BF986ITX-INGREDIENT-CDBC245937F8
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([H])([H])O[H])(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
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/3beta -O-(E)-coumaroyl-D C-friedooleana-7,9(11)-dien-29-ol.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
3
Molecular Weight
570.410
Molecular Volume
432
Molecular Weight
571
Molecular Formula
C39H54O3
Molecular Formula
C39H54O3
Num Rotatable Bonds
4
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.355