Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26737
- Core Entity Id
- 32909
- Source Entity Count
- 1
- Preferred Name
- Mudanpinoic,acid,a
- Name En
- Pubchem Id
- 21604163
- Smiles Canonical
- CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CC6C3(C6)C2C1)C)O)(C)C)C)C(=O)O)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- ZVTPITMTNGHPJR-ZJKBQLIWSA-N
- Inchi
- InChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)12-8-20-28(6)10-7-19-26(3,4)23(31)9-11-27(19,5)21(28)15-18-16-30(18,20)22(29)17-25/h8,18-19,21-23,31H,7,9-17H2,1-6H3,(H,32,33)/t18-,19+,21-,22-,23+,27+,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4C[C@]45C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)(C)C)O
- Cas Id
- Ob Score
- 13.8609
- Mol Logp
- 6.8435
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4260
- Polar Surface Area
- 58.0000
- Molecular Volume
- 346.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mudanpinoic,Acid,A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mudanpinoic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mudanpinoic,Acid,A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mudanpinoic,acid,a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mudanpinoic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mudanpinoic,acid,a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3I(2),12I(2),13S)-1a(2),12-Dihydro-3-hydroxycyclopropa[12,13]-27-norolean-14-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),12I(2),13S)-1a(2),12-Dihydro-3-hydroxycyclopropa[12,13]-27-norolean-14-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
203511-36-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
203511-36-8
Role
alias
Source
HERB_v2
Preferred
No
Name
47PKC81EXG
Role
alias
Source
HERB_v2
Preferred
No
Name
47PKC81EXG
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYCLOPROPA(12,13)-27-NOROLEAN-14-EN-28-OIC ACID, 1',12-DIHYDRO-3-HYDROXY-, (3.BETA.,12.BETA.,13S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopropa(12,13)-27-norolean-14-en-28-oic acid, 1',12-dihydro-3-hydroxy-, (3beta,12beta,13S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401130513
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401130513
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27259066
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27259066
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-47PKC81EXG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-47PKC81EXG
Role
alias
Source
HERB_v2
Preferred
No
Name
Mudanpinoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mudanpinoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Mudanpinoic acid a(3I(2),12I(2),13S)-1a(2),12-Dihydro-3-hydroxycyclopropa[12,13]-27-norolean-14-en-28-oic acid203511-36-847PKC81EXGCYCLOPROPA(12,13)-27-NOROLEAN-14-EN-28-OIC ACID, 1',12-DIHYDRO-3-HYDROXY-, (3.BETA.,12.BETA.,13S)-Cyclopropa(12,13)-27-norolean-14-en-28-oic acid, 1',12-dihydro-3-hydroxy-, (3beta,12beta,13S)-DTXSID401130513Q27259066UNII-47PKC81EXGMudanpinoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
203511-36-8
Herb
HBIN035852HBIN035853HBIN035851
Npass
NPC142517
Tcmid
32847
Tcmsp
MOL007380
Sym Map
SMIT08828
Tcm Id
2530
Pub Chem
21604163
Tcmbank
TCMBANKIN020942TCMBANKIN036922TCMBANKIN023777
Etcm Ingredient
mudanpinoic acid Amudanpinoic,acid,a
Itcmdb Generated
ITX-INGREDIENT-00817FD1BF77ITX-INGREDIENT-18A68BF4FC57
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)12-8-20-28(6)10-7-19-26(3,4)23(31)9-11-27(19,5)21(28)15-18-16-30(18,20)22(29)17-25/h8,18-19,21-23,31H,7,9-17H2,1-6H3,(H,32,33)/t18-,19+,21-,22-,23+,27+,28+,29-,30-/m1/s1
Mol Wt
454.6950000000003
Smiles
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CC6C3(C6)C2C1)C)O)(C)C)C)C(=O)O)C
37 Flag
37
C Count
30
Mol Log P
6.843500000000009
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ZVTPITMTNGHPJR-ZJKBQLIWSA-N
Ob Score
13.86085413.8608543513.861
Suppress
0
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/牡丹皮/structure/mudanpinoic acid A.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.426
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4C[C@]45C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)(C)C)O
Molecule Weight
454.76
Num H Acceptors
3
Canonical Smiles
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CC6C3(C6)C2C1)C)O)(C)C)C)C(=O)O)C
Herb Alias Names
UNII-47PKC81EXG47PKC81EXG203511-36-8Cyclopropa(12,13)-27-norolean-14-en-28-oic acid, 1',12-dihydro-3-hydroxy-, (3beta,12beta,13S)-DTXSID401130513Q27259066(3I(2),12I(2),13S)-1a(2),12-Dihydro-3-hydroxycyclopropa[12,13]-27-norolean-14-en-28-oic acidCYCLOPROPA(12,13)-27-NOROLEAN-14-EN-28-OIC ACID, 1',12-DIHYDRO-3-HYDROXY-, (3.BETA.,12.BETA.,13S)-
Molecular Weight
454.340
Molecular Volume
346
Molecular Weight
454.7 g/mol454.76
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.426